https://w3id.org/np/RABVaiz2tlLnXPWuHd4PIkvWLKj9STvJtp89MoMFNmrdE/Head https://w3id.org/np/RABVaiz2tlLnXPWuHd4PIkvWLKj9STvJtp89MoMFNmrdE http://www.nanopub.org/nschema#hasAssertion https://w3id.org/np/RABVaiz2tlLnXPWuHd4PIkvWLKj9STvJtp89MoMFNmrdE/assertion https://w3id.org/np/RABVaiz2tlLnXPWuHd4PIkvWLKj9STvJtp89MoMFNmrdE http://www.nanopub.org/nschema#hasProvenance https://w3id.org/np/RABVaiz2tlLnXPWuHd4PIkvWLKj9STvJtp89MoMFNmrdE/provenance https://w3id.org/np/RABVaiz2tlLnXPWuHd4PIkvWLKj9STvJtp89MoMFNmrdE http://www.nanopub.org/nschema#hasPublicationInfo https://w3id.org/np/RABVaiz2tlLnXPWuHd4PIkvWLKj9STvJtp89MoMFNmrdE/pubinfo https://w3id.org/np/RABVaiz2tlLnXPWuHd4PIkvWLKj9STvJtp89MoMFNmrdE http://www.w3.org/1999/02/22-rdf-syntax-ns#type http://www.nanopub.org/nschema#Nanopublication https://w3id.org/np/RABVaiz2tlLnXPWuHd4PIkvWLKj9STvJtp89MoMFNmrdE/assertion http://eurovoc.europa.eu/2919 http://schema.org/description http://eurovoc.europa.eu/2919 http://schema.org/name Environmental research http://eurovoc.europa.eu/2919 http://www.w3.org/1999/02/22-rdf-syntax-ns#type http://schema.org/DefinedTerm http://eurovoc.europa.eu/3941 http://schema.org/description http://eurovoc.europa.eu/3941 http://schema.org/name Life sciences http://eurovoc.europa.eu/3941 http://www.w3.org/1999/02/22-rdf-syntax-ns#type http://schema.org/DefinedTerm http://eurovoc.europa.eu/3946 http://schema.org/description http://eurovoc.europa.eu/3946 http://schema.org/name Physical sciences http://eurovoc.europa.eu/3946 http://www.w3.org/1999/02/22-rdf-syntax-ns#type http://schema.org/DefinedTerm http://eurovoc.europa.eu/5966 http://schema.org/description http://eurovoc.europa.eu/5966 http://schema.org/name Chemistry http://eurovoc.europa.eu/5966 http://www.w3.org/1999/02/22-rdf-syntax-ns#type http://schema.org/DefinedTerm https://w3id.org/ro-id/0af7beec-53cf-4022-b048-2843ecf01aa4 http://schema.org/name force field https://w3id.org/ro-id/0af7beec-53cf-4022-b048-2843ecf01aa4 http://www.w3.org/1999/02/22-rdf-syntax-ns#type https://w3id.org/ro/terms/earth-science#Lemma https://w3id.org/ro-id/0af7beec-53cf-4022-b048-2843ecf01aa4 https://w3id.org/ro/terms/earth-science#normScore 23.076923076923077 https://w3id.org/ro-id/0af7beec-53cf-4022-b048-2843ecf01aa4 https://w3id.org/ro/terms/earth-science#score 9.9 https://w3id.org/ro-id/0d57f62d-6c70-40b8-9d8e-e9a566cad649 http://schema.org/name biochemistry https://w3id.org/ro-id/0d57f62d-6c70-40b8-9d8e-e9a566cad649 http://www.w3.org/1999/02/22-rdf-syntax-ns#type https://w3id.org/contentdesc#Domain https://w3id.org/ro-id/0d57f62d-6c70-40b8-9d8e-e9a566cad649 https://w3id.org/ro/terms/earth-science#normScore 58.82352941176471 https://w3id.org/ro-id/0d57f62d-6c70-40b8-9d8e-e9a566cad649 https://w3id.org/ro/terms/earth-science#score 6.0 https://w3id.org/ro-id/0e4e9ab8-d4e9-41ef-b6a1-655dd17d5415 http://schema.org/name file https://w3id.org/ro-id/0e4e9ab8-d4e9-41ef-b6a1-655dd17d5415 http://www.w3.org/1999/02/22-rdf-syntax-ns#type https://w3id.org/ro/terms/earth-science#Lemma https://w3id.org/ro-id/0e4e9ab8-d4e9-41ef-b6a1-655dd17d5415 https://w3id.org/ro/terms/earth-science#normScore 13.51981351981352 https://w3id.org/ro-id/0e4e9ab8-d4e9-41ef-b6a1-655dd17d5415 https://w3id.org/ro/terms/earth-science#score 5.8 https://w3id.org/ro-id/10343264-da33-4b51-98dd-78bb264b85e4 http://schema.org/name results file https://w3id.org/ro-id/10343264-da33-4b51-98dd-78bb264b85e4 http://www.w3.org/1999/02/22-rdf-syntax-ns#type https://w3id.org/ro/terms/earth-science#Phrase https://w3id.org/ro-id/10343264-da33-4b51-98dd-78bb264b85e4 https://w3id.org/ro/terms/earth-science#normScore 13.58428805237316 https://w3id.org/ro-id/10343264-da33-4b51-98dd-78bb264b85e4 https://w3id.org/ro/terms/earth-science#score 8.3 https://w3id.org/ro-id/10c24aae-d46c-48e3-8a62-130cba301ea2 http://schema.org/name Organic chemical https://w3id.org/ro-id/10c24aae-d46c-48e3-8a62-130cba301ea2 http://www.w3.org/1999/02/22-rdf-syntax-ns#type https://w3id.org/ro/terms/earth-science#IPTC https://w3id.org/ro-id/10c24aae-d46c-48e3-8a62-130cba301ea2 https://w3id.org/ro/terms/earth-science#path Economy, business and finance/Economic sector/Chemicals/Organic chemical https://w3id.org/ro-id/15b367a2-7f08-4111-9f25-e305fe38a0d4 http://schema.org/name betterment https://w3id.org/ro-id/15b367a2-7f08-4111-9f25-e305fe38a0d4 http://www.w3.org/1999/02/22-rdf-syntax-ns#type https://w3id.org/ro/terms/earth-science#Concept https://w3id.org/ro-id/15b367a2-7f08-4111-9f25-e305fe38a0d4 https://w3id.org/ro/terms/earth-science#normScore 11.616766467065867 https://w3id.org/ro-id/15b367a2-7f08-4111-9f25-e305fe38a0d4 https://w3id.org/ro/terms/earth-science#score 9.7 https://w3id.org/ro-id/3d2a408d-b8b1-49b5-9eee-2384a5b9c45c http://schema.org/name Physics https://w3id.org/ro-id/3d2a408d-b8b1-49b5-9eee-2384a5b9c45c http://www.w3.org/1999/02/22-rdf-syntax-ns#type https://w3id.org/ro/terms/earth-science#IPTC https://w3id.org/ro-id/3d2a408d-b8b1-49b5-9eee-2384a5b9c45c https://w3id.org/ro/terms/earth-science#path Science and technology/Natural science/Physics https://w3id.org/ro-id/4a19e75c-d6a3-4d35-b5a2-983f9386e7df http://schema.org/name raw data https://w3id.org/ro-id/4a19e75c-d6a3-4d35-b5a2-983f9386e7df http://www.w3.org/1999/02/22-rdf-syntax-ns#type https://w3id.org/ro/terms/earth-science#Concept https://w3id.org/ro-id/4a19e75c-d6a3-4d35-b5a2-983f9386e7df https://w3id.org/ro/terms/earth-science#normScore 7.18562874251497 https://w3id.org/ro-id/4a19e75c-d6a3-4d35-b5a2-983f9386e7df https://w3id.org/ro/terms/earth-science#score 6.0 https://w3id.org/ro-id/677261f6-b685-4b94-99ef-4cd89dfa629b http://schema.org/name chemistry and materials (general) https://w3id.org/ro-id/677261f6-b685-4b94-99ef-4cd89dfa629b http://www.w3.org/1999/02/22-rdf-syntax-ns#type https://w3id.org/ro/terms/earth-science#NASA https://w3id.org/ro-id/677261f6-b685-4b94-99ef-4cd89dfa629b https://w3id.org/ro/terms/earth-science#normScore 100.0 https://w3id.org/ro-id/677261f6-b685-4b94-99ef-4cd89dfa629b https://w3id.org/ro/terms/earth-science#score 0.38146594166755676 https://w3id.org/ro-id/69eca4e5-31ca-47e2-b7ed-19e4a5d3f053 http://schema.org/name validation https://w3id.org/ro-id/69eca4e5-31ca-47e2-b7ed-19e4a5d3f053 http://www.w3.org/1999/02/22-rdf-syntax-ns#type https://w3id.org/ro/terms/earth-science#Lemma https://w3id.org/ro-id/69eca4e5-31ca-47e2-b7ed-19e4a5d3f053 https://w3id.org/ro/terms/earth-science#normScore 10.955710955710956 https://w3id.org/ro-id/69eca4e5-31ca-47e2-b7ed-19e4a5d3f053 https://w3id.org/ro/terms/earth-science#score 4.7 https://w3id.org/ro-id/6a5072ec-d759-43ed-bffe-54269bbaec0a http://schema.org/name force field https://w3id.org/ro-id/6a5072ec-d759-43ed-bffe-54269bbaec0a http://www.w3.org/1999/02/22-rdf-syntax-ns#type https://w3id.org/ro/terms/earth-science#Concept https://w3id.org/ro-id/6a5072ec-d759-43ed-bffe-54269bbaec0a https://w3id.org/ro/terms/earth-science#normScore 16.047904191616766 https://w3id.org/ro-id/6a5072ec-d759-43ed-bffe-54269bbaec0a https://w3id.org/ro/terms/earth-science#score 13.4 https://w3id.org/ro-id/6ada0939-f2a7-48e3-bf28-ded4054d05c5 http://schema.org/name Newspaper https://w3id.org/ro-id/6ada0939-f2a7-48e3-bf28-ded4054d05c5 http://www.w3.org/1999/02/22-rdf-syntax-ns#type https://w3id.org/ro/terms/earth-science#IPTC https://w3id.org/ro-id/6ada0939-f2a7-48e3-bf28-ded4054d05c5 https://w3id.org/ro/terms/earth-science#path Arts, culture and entertainment/Mass media/Newspaper https://w3id.org/ro-id/6c07622b-9d77-48b3-a892-f24e34ef7c57 http://schema.org/name Results are divided in QM calculations+force field comparison and improvements, and force field parameter validations. https://w3id.org/ro-id/6c07622b-9d77-48b3-a892-f24e34ef7c57 http://www.w3.org/1999/02/22-rdf-syntax-ns#type https://w3id.org/ro/terms/earth-science#Sentence https://w3id.org/ro-id/6c07622b-9d77-48b3-a892-f24e34ef7c57 https://w3id.org/ro/terms/earth-science#normScore 37.755102040816325 https://w3id.org/ro-id/6c07622b-9d77-48b3-a892-f24e34ef7c57 https://w3id.org/ro/terms/earth-science#score 14.8 https://w3id.org/ro-id/6f457be9-fb82-4597-80a3-bf0c1a8faa75 http://schema.org/name Results for Tyrosine-choline, Phenylalanine-choline and Tryptophan-choline force field improvements. https://w3id.org/ro-id/6f457be9-fb82-4597-80a3-bf0c1a8faa75 http://www.w3.org/1999/02/22-rdf-syntax-ns#type https://w3id.org/ro/terms/earth-science#Sentence https://w3id.org/ro-id/6f457be9-fb82-4597-80a3-bf0c1a8faa75 https://w3id.org/ro/terms/earth-science#normScore 28.061224489795915 https://w3id.org/ro-id/6f457be9-fb82-4597-80a3-bf0c1a8faa75 https://w3id.org/ro/terms/earth-science#score 11.0 https://w3id.org/ro-id/75647177-6b16-4ebf-a946-48ff3b600413 http://schema.org/name improvement https://w3id.org/ro-id/75647177-6b16-4ebf-a946-48ff3b600413 http://www.w3.org/1999/02/22-rdf-syntax-ns#type https://w3id.org/ro/terms/earth-science#Lemma https://w3id.org/ro-id/75647177-6b16-4ebf-a946-48ff3b600413 https://w3id.org/ro/terms/earth-science#normScore 16.083916083916083 https://w3id.org/ro-id/75647177-6b16-4ebf-a946-48ff3b600413 https://w3id.org/ro/terms/earth-science#score 6.9 https://w3id.org/ro-id/76682de5-ba8d-4121-a995-42edee55b9ea http://schema.org/name earth sciences https://w3id.org/ro-id/76682de5-ba8d-4121-a995-42edee55b9ea http://www.w3.org/1999/02/22-rdf-syntax-ns#type https://w3id.org/ro/terms/earth-science#FieldOfResearch https://w3id.org/ro-id/76682de5-ba8d-4121-a995-42edee55b9ea https://w3id.org/ro/terms/earth-science#normScore 100.0 https://w3id.org/ro-id/76682de5-ba8d-4121-a995-42edee55b9ea https://w3id.org/ro/terms/earth-science#score 0.620610237121582 https://w3id.org/ro-id/76b25a83-0ac2-47af-ba30-a57d580444ac http://schema.org/name result https://w3id.org/ro-id/76b25a83-0ac2-47af-ba30-a57d580444ac http://www.w3.org/1999/02/22-rdf-syntax-ns#type https://w3id.org/ro/terms/earth-science#Concept https://w3id.org/ro-id/76b25a83-0ac2-47af-ba30-a57d580444ac https://w3id.org/ro/terms/earth-science#normScore 6.107784431137724 https://w3id.org/ro-id/76b25a83-0ac2-47af-ba30-a57d580444ac https://w3id.org/ro/terms/earth-science#score 5.1 https://w3id.org/ro-id/7a1ad00d-5694-444f-9d82-88ac60ea68f7 http://schema.org/name manuscripts file https://w3id.org/ro-id/7a1ad00d-5694-444f-9d82-88ac60ea68f7 http://www.w3.org/1999/02/22-rdf-syntax-ns#type https://w3id.org/ro/terms/earth-science#Phrase https://w3id.org/ro-id/7a1ad00d-5694-444f-9d82-88ac60ea68f7 https://w3id.org/ro/terms/earth-science#normScore 8.67430441898527 https://w3id.org/ro-id/7a1ad00d-5694-444f-9d82-88ac60ea68f7 https://w3id.org/ro/terms/earth-science#score 5.3 https://w3id.org/ro-id/7be25221-aa5c-4111-baae-72c2b0a9ea3d http://schema.org/name comparison https://w3id.org/ro-id/7be25221-aa5c-4111-baae-72c2b0a9ea3d http://www.w3.org/1999/02/22-rdf-syntax-ns#type https://w3id.org/ro/terms/earth-science#Concept https://w3id.org/ro-id/7be25221-aa5c-4111-baae-72c2b0a9ea3d https://w3id.org/ro/terms/earth-science#normScore 4.6706586826347305 https://w3id.org/ro-id/7be25221-aa5c-4111-baae-72c2b0a9ea3d https://w3id.org/ro/terms/earth-science#score 3.9 https://w3id.org/ro-id/83227a6c-fc8b-4c33-8e0a-e22a7ecbd466 http://schema.org/name quartermaster https://w3id.org/ro-id/83227a6c-fc8b-4c33-8e0a-e22a7ecbd466 http://www.w3.org/1999/02/22-rdf-syntax-ns#type https://w3id.org/ro/terms/earth-science#Concept https://w3id.org/ro-id/83227a6c-fc8b-4c33-8e0a-e22a7ecbd466 https://w3id.org/ro/terms/earth-science#normScore 8.622754491017965 https://w3id.org/ro-id/83227a6c-fc8b-4c33-8e0a-e22a7ecbd466 https://w3id.org/ro/terms/earth-science#score 7.2 https://w3id.org/ro-id/83f81bde-e952-47fc-9794-d26d6d19d31f http://schema.org/name chemistry and materials https://w3id.org/ro-id/83f81bde-e952-47fc-9794-d26d6d19d31f http://www.w3.org/1999/02/22-rdf-syntax-ns#type https://w3id.org/ro/terms/earth-science#NASA https://w3id.org/ro-id/83f81bde-e952-47fc-9794-d26d6d19d31f https://w3id.org/ro/terms/earth-science#normScore 100.0 https://w3id.org/ro-id/83f81bde-e952-47fc-9794-d26d6d19d31f https://w3id.org/ro/terms/earth-science#score 0.38146594166755676 https://w3id.org/ro-id/8a35b2bf-6a3d-4f32-bded-47ebd8d39999 http://schema.org/name force field comparison https://w3id.org/ro-id/8a35b2bf-6a3d-4f32-bded-47ebd8d39999 http://www.w3.org/1999/02/22-rdf-syntax-ns#type https://w3id.org/ro/terms/earth-science#Phrase https://w3id.org/ro-id/8a35b2bf-6a3d-4f32-bded-47ebd8d39999 https://w3id.org/ro/terms/earth-science#normScore 20.29459901800327 https://w3id.org/ro-id/8a35b2bf-6a3d-4f32-bded-47ebd8d39999 https://w3id.org/ro/terms/earth-science#score 12.4 https://w3id.org/ro-id/9c4bb3c1-8f1a-4bd0-a8b7-474606e4312a http://schema.org/name QM calculation https://w3id.org/ro-id/9c4bb3c1-8f1a-4bd0-a8b7-474606e4312a http://www.w3.org/1999/02/22-rdf-syntax-ns#type https://w3id.org/ro/terms/earth-science#Phrase https://w3id.org/ro-id/9c4bb3c1-8f1a-4bd0-a8b7-474606e4312a https://w3id.org/ro/terms/earth-science#normScore 12.76595744680851 https://w3id.org/ro-id/9c4bb3c1-8f1a-4bd0-a8b7-474606e4312a https://w3id.org/ro/terms/earth-science#score 7.8 https://w3id.org/ro-id/ae6ff238-5828-468f-96fb-4ccf675ca305 http://schema.org/name computer science https://w3id.org/ro-id/ae6ff238-5828-468f-96fb-4ccf675ca305 http://www.w3.org/1999/02/22-rdf-syntax-ns#type https://w3id.org/contentdesc#Domain https://w3id.org/ro-id/ae6ff238-5828-468f-96fb-4ccf675ca305 https://w3id.org/ro/terms/earth-science#normScore 18.627450980392158 https://w3id.org/ro-id/ae6ff238-5828-468f-96fb-4ccf675ca305 https://w3id.org/ro/terms/earth-science#score 1.9 https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/#enrichment_service-account-enrichment http://schema.org/name service-account-enrichment https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/#enrichment_service-account-enrichment http://www.w3.org/1999/02/22-rdf-syntax-ns#type http://xmlns.com/foaf/0.1/Agent https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ http://schema.org/about http://eurovoc.europa.eu/2919 https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ http://schema.org/about http://eurovoc.europa.eu/3941 https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ http://schema.org/about http://eurovoc.europa.eu/3946 https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ http://schema.org/about http://eurovoc.europa.eu/5966 https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ http://schema.org/author mailto:nathalie.reuter@rohub.com https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ http://schema.org/contentSize 9478 https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ http://schema.org/contentUrl https://api.rohub.org/api/ros/b7df46c2-d54e-4cf0-8600-36516706cfbe/crate/download/ https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ http://schema.org/creator mailto:georgehadib@gmail.com https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ http://schema.org/dateCreated 2022-03-22 02:18:37.698329+00:00 https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ http://schema.org/dateModified 2025-03-05 00:45:29.658387+00:00 https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ http://schema.org/datePublished 2022-03-22 02:18:37.698329+00:00 https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ http://schema.org/description Results for Tyrosine-choline, Phenylalanine-choline and Tryptophan-choline force field improvements. For ease of processing, results from both works are kept together. Results are divided in QM calculations+force field comparison and improvements, and force field parameter validations. If you have trouble navigating, please send email to LINK: mailto:reza.611@gmail.com. ### Please see the file "file_organisations" for the directories and subdirectories. # Results files are organised based on QM calculations and force field comparisons (also improvements), and Parameters validations where you have the test cases. For the QM calculations, they are based on the softwares and methods used. PSI4 directories for energy decompositions and SAPT methods, further divided in subdiectories. NWCHEM is for all other QM methods, and those can be differentiated by the dircetoty names which contains the method (DFT, MP2, CCSD(T)) and basis sets. CHARMM* directories contains the force field comparison vs the improvements test. The Khan_etal_JCTC_2016 paper contains phenol-TMA and benzene-TMA cases. The Khan_etal_JCTC_2019 contains the indole-TMA case. For the QM part, benzene-tma and indole-tma directories have naming explicitly (i.e. NWCHEM_cat_pi_benzene_tma/, PSI4_calc_benzene_tma/, CHARMM_pes_cat_pi_benzene_tma/). For phenol-TMA, look at the *_RESTART directories; these are the production ones for CHARMM and NWCHEM cases. For PSI4, it is PSI4_calc/). Other directories are old tests with different PES conditions (relaxation etc.). I did not remove them for my personal reference. # For the Parameters validations, reboot_piplc-dmpc/ is the test case for Khan_etal_JCTC_2016; all others are for Khan_etal_JCTC_2019. ### Manuscripts files are seperated for both these works in the main directories with submission files and figures. The raw data are also there. You will also find the raw data in the different results subdirectories. *** I am writing this very quickly, so some explanations might not be obvious. If you have doubt, please send email to LINK: mailto:reza.611@gmail.com. https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ http://schema.org/encodingFormat application/ld+json https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ http://schema.org/hasPart https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/folders/2c3e2e65-b068-4fbc-988d-0b420500f2a0 https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ http://schema.org/hasPart https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/folders/2eeebed8-da9b-4ab4-ad16-9b2f90b59469 https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ http://schema.org/hasPart https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/folders/e611fdbc-4e88-4ce9-9c1b-cca355bd13f0 https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ http://schema.org/hasPart https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/folders/e71231d0-2809-47cd-9557-35cf94a25a1f https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ http://schema.org/identifier https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ http://schema.org/license https://choosealicense.com/no-permission/ https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ http://schema.org/name 2016_Khan_etal_JCTC https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ http://w3id.org/ro-id/rohub/model#creation_mode MANUAL https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ http://www.w3.org/1999/02/22-rdf-syntax-ns#type http://purl.org/wf4ever/ro#ResearchObject https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ http://www.w3.org/1999/02/22-rdf-syntax-ns#type http://purl.org/wf4ever/roevo#LiveRO https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ http://www.w3.org/1999/02/22-rdf-syntax-ns#type http://schema.org/Dataset https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ http://www.w3.org/1999/02/22-rdf-syntax-ns#type http://w3id.org/ro/earth-science#DataResearchObject https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ http://www.w3.org/1999/02/22-rdf-syntax-ns#type https://w3id.org/ro/terms/earth-science#DataResearchObject https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ https://w3id.org/contentdesc#Domain https://w3id.org/ro-id/0d57f62d-6c70-40b8-9d8e-e9a566cad649 https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ https://w3id.org/contentdesc#Domain https://w3id.org/ro-id/ae6ff238-5828-468f-96fb-4ccf675ca305 https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ https://w3id.org/contentdesc#Domain https://w3id.org/ro-id/f026d752-ef4f-4eb3-bd58-204c343a38a3 https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ https://w3id.org/ro/terms/earth-science#Concept https://w3id.org/ro-id/15b367a2-7f08-4111-9f25-e305fe38a0d4 https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ https://w3id.org/ro/terms/earth-science#Concept https://w3id.org/ro-id/4a19e75c-d6a3-4d35-b5a2-983f9386e7df https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ https://w3id.org/ro/terms/earth-science#Concept https://w3id.org/ro-id/6a5072ec-d759-43ed-bffe-54269bbaec0a https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ https://w3id.org/ro/terms/earth-science#Concept https://w3id.org/ro-id/76b25a83-0ac2-47af-ba30-a57d580444ac https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ https://w3id.org/ro/terms/earth-science#Concept https://w3id.org/ro-id/7be25221-aa5c-4111-baae-72c2b0a9ea3d https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ https://w3id.org/ro/terms/earth-science#Concept https://w3id.org/ro-id/83227a6c-fc8b-4c33-8e0a-e22a7ecbd466 https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ https://w3id.org/ro/terms/earth-science#Concept https://w3id.org/ro-id/c93a421e-e398-46dc-b619-e8c2c2d6b754 https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ https://w3id.org/ro/terms/earth-science#Concept https://w3id.org/ro-id/cec39022-070a-4186-9a3b-f4afb95e4e04 https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ https://w3id.org/ro/terms/earth-science#Concept https://w3id.org/ro-id/d00a2fea-2639-4214-8e89-e7e029ee4cc3 https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ https://w3id.org/ro/terms/earth-science#Concept https://w3id.org/ro-id/dfa0f404-0ce4-42e0-9f20-f0a49017bab8 https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ https://w3id.org/ro/terms/earth-science#Concept https://w3id.org/ro-id/e5db7894-f353-4242-bd8e-1b9193d7da4e https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ https://w3id.org/ro/terms/earth-science#Concept https://w3id.org/ro-id/ef77f5d5-6dbb-49f0-a362-52fd884161bd https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ https://w3id.org/ro/terms/earth-science#FieldOfResearch https://w3id.org/ro-id/76682de5-ba8d-4121-a995-42edee55b9ea https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ https://w3id.org/ro/terms/earth-science#FieldOfResearch https://w3id.org/ro-id/c8330e75-3669-4710-8eae-233dff9ed7db https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ https://w3id.org/ro/terms/earth-science#IPTC https://w3id.org/ro-id/10c24aae-d46c-48e3-8a62-130cba301ea2 https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ https://w3id.org/ro/terms/earth-science#IPTC https://w3id.org/ro-id/3d2a408d-b8b1-49b5-9eee-2384a5b9c45c https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ https://w3id.org/ro/terms/earth-science#IPTC https://w3id.org/ro-id/6ada0939-f2a7-48e3-bf28-ded4054d05c5 https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ https://w3id.org/ro/terms/earth-science#IPTC https://w3id.org/ro-id/fe92320b-d092-4d17-9002-09f6a1cafac6 https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ https://w3id.org/ro/terms/earth-science#IPTC https://w3id.org/ro-id/fef725a8-2d68-4745-868b-5f8276d364b5 https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ https://w3id.org/ro/terms/earth-science#Lemma https://w3id.org/ro-id/0af7beec-53cf-4022-b048-2843ecf01aa4 https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ https://w3id.org/ro/terms/earth-science#Lemma https://w3id.org/ro-id/0e4e9ab8-d4e9-41ef-b6a1-655dd17d5415 https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ https://w3id.org/ro/terms/earth-science#Lemma https://w3id.org/ro-id/69eca4e5-31ca-47e2-b7ed-19e4a5d3f053 https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ https://w3id.org/ro/terms/earth-science#Lemma https://w3id.org/ro-id/75647177-6b16-4ebf-a946-48ff3b600413 https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ https://w3id.org/ro/terms/earth-science#Lemma https://w3id.org/ro-id/ee1bbe17-772c-46bb-b304-baade63555a8 https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ https://w3id.org/ro/terms/earth-science#Lemma https://w3id.org/ro-id/f534d7b0-e5e1-4f73-adeb-7478f274586a https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ https://w3id.org/ro/terms/earth-science#Lemma https://w3id.org/ro-id/fd42eafd-774b-4be5-81db-1fa4019a03e8 https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ https://w3id.org/ro/terms/earth-science#NASA https://w3id.org/ro-id/677261f6-b685-4b94-99ef-4cd89dfa629b https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ https://w3id.org/ro/terms/earth-science#NASA https://w3id.org/ro-id/83f81bde-e952-47fc-9794-d26d6d19d31f https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ https://w3id.org/ro/terms/earth-science#Phrase https://w3id.org/ro-id/10343264-da33-4b51-98dd-78bb264b85e4 https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ https://w3id.org/ro/terms/earth-science#Phrase https://w3id.org/ro-id/7a1ad00d-5694-444f-9d82-88ac60ea68f7 https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ https://w3id.org/ro/terms/earth-science#Phrase https://w3id.org/ro-id/8a35b2bf-6a3d-4f32-bded-47ebd8d39999 https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ https://w3id.org/ro/terms/earth-science#Phrase https://w3id.org/ro-id/9c4bb3c1-8f1a-4bd0-a8b7-474606e4312a https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ https://w3id.org/ro/terms/earth-science#Phrase https://w3id.org/ro-id/c61ae304-ecf9-4e49-b012-0db5e0453981 https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ https://w3id.org/ro/terms/earth-science#Phrase https://w3id.org/ro-id/fe12d1bc-0348-4616-b250-9382962a23bc https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ https://w3id.org/ro/terms/earth-science#Sentence https://w3id.org/ro-id/6c07622b-9d77-48b3-a892-f24e34ef7c57 https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ https://w3id.org/ro/terms/earth-science#Sentence https://w3id.org/ro-id/6f457be9-fb82-4597-80a3-bf0c1a8faa75 https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ https://w3id.org/ro/terms/earth-science#Sentence https://w3id.org/ro-id/f43a3122-c71d-487c-bf34-0aea1c6a60d1 https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ https://www.w3.org/ns/iana/link-relations/relation#cite-as Nathalie Reuter. "2016_Khan_etal_JCTC." ROHub. Mar 22 ,2022. https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe. https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/folders/2c3e2e65-b068-4fbc-988d-0b420500f2a0 http://schema.org/hasPart https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/resources/d1d1296c-a43d-4b13-9a2c-3ce3304e84b9 https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/folders/2c3e2e65-b068-4fbc-988d-0b420500f2a0 http://schema.org/name biblio https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/folders/2c3e2e65-b068-4fbc-988d-0b420500f2a0 http://www.w3.org/1999/02/22-rdf-syntax-ns#type http://purl.org/wf4ever/wf4ever#Folder https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/folders/2c3e2e65-b068-4fbc-988d-0b420500f2a0 http://www.w3.org/1999/02/22-rdf-syntax-ns#type http://schema.org/Dataset https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/folders/2eeebed8-da9b-4ab4-ad16-9b2f90b59469 http://schema.org/hasPart https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/resources/22ae6ed1-8e63-41d6-9106-e8f4d1cb5c26 https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/folders/2eeebed8-da9b-4ab4-ad16-9b2f90b59469 http://schema.org/name data https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/folders/2eeebed8-da9b-4ab4-ad16-9b2f90b59469 http://www.w3.org/1999/02/22-rdf-syntax-ns#type http://purl.org/wf4ever/wf4ever#Folder https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/folders/2eeebed8-da9b-4ab4-ad16-9b2f90b59469 http://www.w3.org/1999/02/22-rdf-syntax-ns#type http://schema.org/Dataset https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/folders/e611fdbc-4e88-4ce9-9c1b-cca355bd13f0 http://schema.org/name metadata https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/folders/e611fdbc-4e88-4ce9-9c1b-cca355bd13f0 http://www.w3.org/1999/02/22-rdf-syntax-ns#type http://purl.org/wf4ever/wf4ever#Folder https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/folders/e611fdbc-4e88-4ce9-9c1b-cca355bd13f0 http://www.w3.org/1999/02/22-rdf-syntax-ns#type http://schema.org/Dataset https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/folders/e71231d0-2809-47cd-9557-35cf94a25a1f http://schema.org/name raw data https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/folders/e71231d0-2809-47cd-9557-35cf94a25a1f http://www.w3.org/1999/02/22-rdf-syntax-ns#type http://purl.org/wf4ever/wf4ever#Folder https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/folders/e71231d0-2809-47cd-9557-35cf94a25a1f http://www.w3.org/1999/02/22-rdf-syntax-ns#type http://schema.org/Dataset https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/resources/22ae6ed1-8e63-41d6-9106-e8f4d1cb5c26 http://purl.org/dc/terms/bibliographicCitation Reuter, N. (2021).2016_Khan_etal_JCTC [Data set]. Norstore. https://doi.org/10.11582/2021.00103 https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/resources/22ae6ed1-8e63-41d6-9106-e8f4d1cb5c26 http://purl.org/dc/terms/rightsHolder Nathalie Reuter https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/resources/22ae6ed1-8e63-41d6-9106-e8f4d1cb5c26 http://purl.org/dc/terms/type Simulation https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/resources/22ae6ed1-8e63-41d6-9106-e8f4d1cb5c26 http://schema.org/author mailto:georgehadib@gmail.com https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/resources/22ae6ed1-8e63-41d6-9106-e8f4d1cb5c26 http://schema.org/contentUrl https://archive.sigma2.no/pages/public/datasetDetail.jsf?id=10.11582/2021.00103 https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/resources/22ae6ed1-8e63-41d6-9106-e8f4d1cb5c26 http://schema.org/creator mailto:georgehadib@gmail.com https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/resources/22ae6ed1-8e63-41d6-9106-e8f4d1cb5c26 http://schema.org/dateCreated 2021-11-22 00:00:00 https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/resources/22ae6ed1-8e63-41d6-9106-e8f4d1cb5c26 http://schema.org/dateModified 2022-03-22 02:18:56.113155+00:00 https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/resources/22ae6ed1-8e63-41d6-9106-e8f4d1cb5c26 http://schema.org/description Results for Tyrosine-choline, Phenylalanine-choline and Tryptophan-choline force field improvements. For ease of processing, results from both works are kept together. Results are divided in QM calculations+force field comparison and improvements, and force field parameter validations. If you have trouble navigating, please send email to <a href="mailto:reza.611@gmail.com" class="linkified" target="_blank">LINK</a>. ### Please see the file "file_organisations" for the directories and subdirectories. # Results files are organised based on QM calculations and force field comparisons (also improvements), and Parameters validations where you have the test cases. For the QM calculations, they are based on the softwares and methods used. PSI4 directories for energy decompositions and SAPT methods, further divided in subdiectories. NWCHEM is for all other QM methods, and those can be differentiated by the dircetoty names which contains the method (DFT, MP2, CCSD(T)) and basis sets. CHARMM* directories contains the force field comparison vs the improvements test. The Khan_etal_JCTC_2016 paper contains phenol-TMA and benzene-TMA cases. The Khan_etal_JCTC_2019 contains the indole-TMA case. For the QM part, benzene-tma and indole-tma directories have naming explicitly (i.e. NWCHEM_cat_pi_benzene_tma/, PSI4_calc_benzene_tma/, CHARMM_pes_cat_pi_benzene_tma/). For phenol-TMA, look at the *_RESTART directories; these are the production ones for CHARMM and NWCHEM cases. For PSI4, it is PSI4_calc/). Other directories are old tests with different PES conditions (relaxation etc.). I did not remove them for my personal reference. # For the Parameters validations, reboot_piplc-dmpc/ is the test case for Khan_etal_JCTC_2016; all others are for Khan_etal_JCTC_2019. ### Manuscripts files are seperated for both these works in the main directories with submission files and figures. The raw data are also there. You will also find the raw data in the different results subdirectories. *** I am writing this very quickly, so some explanations might not be obvious. If you have doubt, please send email to <a href="mailto:reza.611@gmail.com" class="linkified" target="_blank">LINK</a>. https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/resources/22ae6ed1-8e63-41d6-9106-e8f4d1cb5c26 http://schema.org/license https://choosealicense.com/no-permission/ https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/resources/22ae6ed1-8e63-41d6-9106-e8f4d1cb5c26 http://schema.org/name 2016_Khan_etal_JCTC https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/resources/22ae6ed1-8e63-41d6-9106-e8f4d1cb5c26 http://schema.org/sdDatePublished 2021-11-22 00:00:00 https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/resources/22ae6ed1-8e63-41d6-9106-e8f4d1cb5c26 http://www.w3.org/1999/02/22-rdf-syntax-ns#type http://purl.org/wf4ever/wf4ever#Dataset https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/resources/22ae6ed1-8e63-41d6-9106-e8f4d1cb5c26 http://www.w3.org/1999/02/22-rdf-syntax-ns#type http://purl.org/wf4ever/wf4ever#Resource https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/resources/22ae6ed1-8e63-41d6-9106-e8f4d1cb5c26 http://www.w3.org/1999/02/22-rdf-syntax-ns#type http://schema.org/MediaObject https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/resources/22ae6ed1-8e63-41d6-9106-e8f4d1cb5c26 https://schema.org/maintainer Nathalie Reuter https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/resources/d1d1296c-a43d-4b13-9a2c-3ce3304e84b9 http://schema.org/author mailto:georgehadib@gmail.com https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/resources/d1d1296c-a43d-4b13-9a2c-3ce3304e84b9 http://schema.org/contentUrl https://doi.org/10.1021/acs.jctc.6b00654 https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/resources/d1d1296c-a43d-4b13-9a2c-3ce3304e84b9 http://schema.org/creator mailto:georgehadib@gmail.com https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/resources/d1d1296c-a43d-4b13-9a2c-3ce3304e84b9 http://schema.org/dateCreated 2022-03-22 02:18:51.634853+00:00 https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/resources/d1d1296c-a43d-4b13-9a2c-3ce3304e84b9 http://schema.org/dateModified 2022-03-22 02:18:51.891040+00:00 https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/resources/d1d1296c-a43d-4b13-9a2c-3ce3304e84b9 http://schema.org/license https://choosealicense.com/no-permission/ https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/resources/d1d1296c-a43d-4b13-9a2c-3ce3304e84b9 http://schema.org/name https://doi.org/10.1021/acs.jctc.6b00654 https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/resources/d1d1296c-a43d-4b13-9a2c-3ce3304e84b9 http://schema.org/sdDatePublished 2022-03-22 02:18:51.634853+00:00 https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/resources/d1d1296c-a43d-4b13-9a2c-3ce3304e84b9 http://www.w3.org/1999/02/22-rdf-syntax-ns#type http://purl.org/dc/terms/BibliographicResource https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/resources/d1d1296c-a43d-4b13-9a2c-3ce3304e84b9 http://www.w3.org/1999/02/22-rdf-syntax-ns#type http://purl.org/wf4ever/wf4ever#Resource https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/resources/d1d1296c-a43d-4b13-9a2c-3ce3304e84b9 http://www.w3.org/1999/02/22-rdf-syntax-ns#type http://schema.org/MediaObject https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ro-crate-metadata.json http://purl.org/dc/terms/conformsTo https://w3id.org/ro/crate/1.1 https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ro-crate-metadata.json http://schema.org/about https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ro-crate-metadata.json http://www.w3.org/1999/02/22-rdf-syntax-ns#type http://schema.org/CreativeWork https://w3id.org/ro-id/c61ae304-ecf9-4e49-b012-0db5e0453981 http://schema.org/name force field parameter validation https://w3id.org/ro-id/c61ae304-ecf9-4e49-b012-0db5e0453981 http://www.w3.org/1999/02/22-rdf-syntax-ns#type https://w3id.org/ro/terms/earth-science#Phrase https://w3id.org/ro-id/c61ae304-ecf9-4e49-b012-0db5e0453981 https://w3id.org/ro/terms/earth-science#normScore 14.238952536824875 https://w3id.org/ro-id/c61ae304-ecf9-4e49-b012-0db5e0453981 https://w3id.org/ro/terms/earth-science#score 8.7 https://w3id.org/ro-id/c8330e75-3669-4710-8eae-233dff9ed7db http://schema.org/name geology https://w3id.org/ro-id/c8330e75-3669-4710-8eae-233dff9ed7db http://www.w3.org/1999/02/22-rdf-syntax-ns#type https://w3id.org/ro/terms/earth-science#FieldOfResearch https://w3id.org/ro-id/c8330e75-3669-4710-8eae-233dff9ed7db https://w3id.org/ro/terms/earth-science#normScore 100.0 https://w3id.org/ro-id/c8330e75-3669-4710-8eae-233dff9ed7db https://w3id.org/ro/terms/earth-science#score 0.620610237121582 https://w3id.org/ro-id/c93a421e-e398-46dc-b619-e8c2c2d6b754 http://schema.org/name subdirectory https://w3id.org/ro-id/c93a421e-e398-46dc-b619-e8c2c2d6b754 http://www.w3.org/1999/02/22-rdf-syntax-ns#type https://w3id.org/ro/terms/earth-science#Concept https://w3id.org/ro-id/c93a421e-e398-46dc-b619-e8c2c2d6b754 https://w3id.org/ro/terms/earth-science#normScore 5.389221556886228 https://w3id.org/ro-id/c93a421e-e398-46dc-b619-e8c2c2d6b754 https://w3id.org/ro/terms/earth-science#score 4.5 https://w3id.org/ro-id/cec39022-070a-4186-9a3b-f4afb95e4e04 http://schema.org/name choline https://w3id.org/ro-id/cec39022-070a-4186-9a3b-f4afb95e4e04 http://www.w3.org/1999/02/22-rdf-syntax-ns#type https://w3id.org/ro/terms/earth-science#Concept https://w3id.org/ro-id/cec39022-070a-4186-9a3b-f4afb95e4e04 https://w3id.org/ro/terms/earth-science#normScore 8.502994011976048 https://w3id.org/ro-id/cec39022-070a-4186-9a3b-f4afb95e4e04 https://w3id.org/ro/terms/earth-science#score 7.1 https://w3id.org/ro-id/d00a2fea-2639-4214-8e89-e7e029ee4cc3 http://schema.org/name file https://w3id.org/ro-id/d00a2fea-2639-4214-8e89-e7e029ee4cc3 http://www.w3.org/1999/02/22-rdf-syntax-ns#type https://w3id.org/ro/terms/earth-science#Concept https://w3id.org/ro-id/d00a2fea-2639-4214-8e89-e7e029ee4cc3 https://w3id.org/ro/terms/earth-science#normScore 9.461077844311378 https://w3id.org/ro-id/d00a2fea-2639-4214-8e89-e7e029ee4cc3 https://w3id.org/ro/terms/earth-science#score 7.9 https://w3id.org/ro-id/dfa0f404-0ce4-42e0-9f20-f0a49017bab8 http://schema.org/name directory https://w3id.org/ro-id/dfa0f404-0ce4-42e0-9f20-f0a49017bab8 http://www.w3.org/1999/02/22-rdf-syntax-ns#type https://w3id.org/ro/terms/earth-science#Concept https://w3id.org/ro-id/dfa0f404-0ce4-42e0-9f20-f0a49017bab8 https://w3id.org/ro/terms/earth-science#normScore 8.74251497005988 https://w3id.org/ro-id/dfa0f404-0ce4-42e0-9f20-f0a49017bab8 https://w3id.org/ro/terms/earth-science#score 7.3 https://w3id.org/ro-id/e5db7894-f353-4242-bd8e-1b9193d7da4e http://schema.org/name validation https://w3id.org/ro-id/e5db7894-f353-4242-bd8e-1b9193d7da4e http://www.w3.org/1999/02/22-rdf-syntax-ns#type https://w3id.org/ro/terms/earth-science#Concept https://w3id.org/ro-id/e5db7894-f353-4242-bd8e-1b9193d7da4e https://w3id.org/ro/terms/earth-science#normScore 7.664670658682635 https://w3id.org/ro-id/e5db7894-f353-4242-bd8e-1b9193d7da4e https://w3id.org/ro/terms/earth-science#score 6.4 https://w3id.org/ro-id/ee1bbe17-772c-46bb-b304-baade63555a8 http://schema.org/name directory https://w3id.org/ro-id/ee1bbe17-772c-46bb-b304-baade63555a8 http://www.w3.org/1999/02/22-rdf-syntax-ns#type https://w3id.org/ro/terms/earth-science#Lemma https://w3id.org/ro-id/ee1bbe17-772c-46bb-b304-baade63555a8 https://w3id.org/ro/terms/earth-science#normScore 12.121212121212121 https://w3id.org/ro-id/ee1bbe17-772c-46bb-b304-baade63555a8 https://w3id.org/ro/terms/earth-science#score 5.2 https://w3id.org/ro-id/ef77f5d5-6dbb-49f0-a362-52fd884161bd http://schema.org/name calculation https://w3id.org/ro-id/ef77f5d5-6dbb-49f0-a362-52fd884161bd http://www.w3.org/1999/02/22-rdf-syntax-ns#type https://w3id.org/ro/terms/earth-science#Concept https://w3id.org/ro-id/ef77f5d5-6dbb-49f0-a362-52fd884161bd https://w3id.org/ro/terms/earth-science#normScore 5.9880239520958085 https://w3id.org/ro-id/ef77f5d5-6dbb-49f0-a362-52fd884161bd https://w3id.org/ro/terms/earth-science#score 5.0 https://w3id.org/ro-id/f026d752-ef4f-4eb3-bd58-204c343a38a3 http://schema.org/name armed forces https://w3id.org/ro-id/f026d752-ef4f-4eb3-bd58-204c343a38a3 http://www.w3.org/1999/02/22-rdf-syntax-ns#type https://w3id.org/contentdesc#Domain https://w3id.org/ro-id/f026d752-ef4f-4eb3-bd58-204c343a38a3 https://w3id.org/ro/terms/earth-science#normScore 22.549019607843135 https://w3id.org/ro-id/f026d752-ef4f-4eb3-bd58-204c343a38a3 https://w3id.org/ro/terms/earth-science#score 2.3 https://w3id.org/ro-id/f43a3122-c71d-487c-bf34-0aea1c6a60d1 http://schema.org/name # Results files are organised based on QM calculations and force field comparisons (also improvements), and Parameters validations where you have the test cases. https://w3id.org/ro-id/f43a3122-c71d-487c-bf34-0aea1c6a60d1 http://www.w3.org/1999/02/22-rdf-syntax-ns#type https://w3id.org/ro/terms/earth-science#Sentence https://w3id.org/ro-id/f43a3122-c71d-487c-bf34-0aea1c6a60d1 https://w3id.org/ro/terms/earth-science#normScore 34.183673469387756 https://w3id.org/ro-id/f43a3122-c71d-487c-bf34-0aea1c6a60d1 https://w3id.org/ro/terms/earth-science#score 13.4 https://w3id.org/ro-id/f534d7b0-e5e1-4f73-adeb-7478f274586a http://schema.org/name choline https://w3id.org/ro-id/f534d7b0-e5e1-4f73-adeb-7478f274586a http://www.w3.org/1999/02/22-rdf-syntax-ns#type https://w3id.org/ro/terms/earth-science#Lemma https://w3id.org/ro-id/f534d7b0-e5e1-4f73-adeb-7478f274586a https://w3id.org/ro/terms/earth-science#normScore 12.121212121212121 https://w3id.org/ro-id/f534d7b0-e5e1-4f73-adeb-7478f274586a https://w3id.org/ro/terms/earth-science#score 5.2 https://w3id.org/ro-id/fd42eafd-774b-4be5-81db-1fa4019a03e8 http://schema.org/name QM https://w3id.org/ro-id/fd42eafd-774b-4be5-81db-1fa4019a03e8 http://www.w3.org/1999/02/22-rdf-syntax-ns#type https://w3id.org/ro/terms/earth-science#Lemma https://w3id.org/ro-id/fd42eafd-774b-4be5-81db-1fa4019a03e8 https://w3id.org/ro/terms/earth-science#normScore 12.121212121212121 https://w3id.org/ro-id/fd42eafd-774b-4be5-81db-1fa4019a03e8 https://w3id.org/ro/terms/earth-science#score 5.2 https://w3id.org/ro-id/fe12d1bc-0348-4616-b250-9382962a23bc http://schema.org/name tryptophan-choline force field improvement https://w3id.org/ro-id/fe12d1bc-0348-4616-b250-9382962a23bc http://www.w3.org/1999/02/22-rdf-syntax-ns#type https://w3id.org/ro/terms/earth-science#Phrase https://w3id.org/ro-id/fe12d1bc-0348-4616-b250-9382962a23bc https://w3id.org/ro/terms/earth-science#normScore 30.441898527004913 https://w3id.org/ro-id/fe12d1bc-0348-4616-b250-9382962a23bc https://w3id.org/ro/terms/earth-science#score 18.6 https://w3id.org/ro-id/fe92320b-d092-4d17-9002-09f6a1cafac6 http://schema.org/name IT-computer sciences https://w3id.org/ro-id/fe92320b-d092-4d17-9002-09f6a1cafac6 http://www.w3.org/1999/02/22-rdf-syntax-ns#type https://w3id.org/ro/terms/earth-science#IPTC https://w3id.org/ro-id/fe92320b-d092-4d17-9002-09f6a1cafac6 https://w3id.org/ro/terms/earth-science#path Science and technology/Technology and engineering/IT-computer sciences https://w3id.org/ro-id/fef725a8-2d68-4745-868b-5f8276d364b5 http://schema.org/name Diseases and conditions https://w3id.org/ro-id/fef725a8-2d68-4745-868b-5f8276d364b5 http://www.w3.org/1999/02/22-rdf-syntax-ns#type https://w3id.org/ro/terms/earth-science#IPTC https://w3id.org/ro-id/fef725a8-2d68-4745-868b-5f8276d364b5 https://w3id.org/ro/terms/earth-science#path Health/Diseases and conditions mailto:georgehadib@gmail.com http://schema.org/name Geo H. mailto:georgehadib@gmail.com http://www.w3.org/1999/02/22-rdf-syntax-ns#type http://xmlns.com/foaf/0.1/Agent mailto:nathalie.reuter@rohub.com http://schema.org/email nathalie.reuter@rohub.com mailto:nathalie.reuter@rohub.com http://schema.org/name Nathalie Reuter mailto:nathalie.reuter@rohub.com http://www.w3.org/1999/02/22-rdf-syntax-ns#type http://xmlns.com/foaf/0.1/Agent https://w3id.org/np/RABVaiz2tlLnXPWuHd4PIkvWLKj9STvJtp89MoMFNmrdE/provenance https://w3id.org/np/RABVaiz2tlLnXPWuHd4PIkvWLKj9STvJtp89MoMFNmrdE/assertion http://www.w3.org/ns/prov#wasDerivedFrom https://api.rohub.org/api/ros/b7df46c2-d54e-4cf0-8600-36516706cfbe/crate/download/ro-crate-metadata.json https://w3id.org/np/RABVaiz2tlLnXPWuHd4PIkvWLKj9STvJtp89MoMFNmrdE/pubinfo https://w3id.org/np/RABVaiz2tlLnXPWuHd4PIkvWLKj9STvJtp89MoMFNmrdE http://purl.org/dc/terms/created 2026-05-19T13:47:45.367+02:00 https://w3id.org/np/RABVaiz2tlLnXPWuHd4PIkvWLKj9STvJtp89MoMFNmrdE http://purl.org/dc/terms/creator https://w3id.org/kpxl/gen/terms/RoCrateBot https://w3id.org/np/RABVaiz2tlLnXPWuHd4PIkvWLKj9STvJtp89MoMFNmrdE http://purl.org/nanopub/x/introduces https://w3id.org/ro-id/b7df46c2-d54e-4cf0-8600-36516706cfbe/ https://w3id.org/np/RABVaiz2tlLnXPWuHd4PIkvWLKj9STvJtp89MoMFNmrdE http://www.w3.org/1999/02/22-rdf-syntax-ns#type https://w3id.org/fdof/ontology#FAIRDigitalObject https://w3id.org/np/RABVaiz2tlLnXPWuHd4PIkvWLKj9STvJtp89MoMFNmrdE http://www.w3.org/1999/02/22-rdf-syntax-ns#type https://w3id.org/kpxl/gen/terms/RoCrateNanopub https://w3id.org/np/RABVaiz2tlLnXPWuHd4PIkvWLKj9STvJtp89MoMFNmrdE http://www.w3.org/2000/01/rdf-schema#label 2016_Khan_etal_JCTC https://w3id.org/np/RABVaiz2tlLnXPWuHd4PIkvWLKj9STvJtp89MoMFNmrdE/sig http://purl.org/nanopub/x/hasAlgorithm RSA https://w3id.org/np/RABVaiz2tlLnXPWuHd4PIkvWLKj9STvJtp89MoMFNmrdE/sig http://purl.org/nanopub/x/hasPublicKey MIIBIjANBgkqhkiG9w0BAQEFAAOCAQ8AMIIBCgKCAQEAxszSDYX5tuCSkP7UiCtftYPFNQVTjgNu0I5fwdML2DLRDlp0xzmsQXRk8oHuvwGvG1aMjj6cpUqO+0rz2Sg/wvHOgUpkRH8VJXvmlkhafMLCMtUtk5JIx7e+fkzCby+fnmD7kMkGLrT+OaExWwEDmNlCAt0TPKcHSdwsjso2isXjtAsGevyCMke8ufnFYpjs746JES1eNzVnHnn2Kp/lqcm60GM+J8dLgRZp7fX0anW098xhKym6+xXFzqeju0vYRIHBPerv+r7skWxwk+a7Sd8msqVeYEv6NTqnyWvyWb6Yh8cvj04N6qm/T6C5FUPLQhzSaQgMVMU6yLqjPuu9DwIDAQAB https://w3id.org/np/RABVaiz2tlLnXPWuHd4PIkvWLKj9STvJtp89MoMFNmrdE/sig http://purl.org/nanopub/x/hasSignature J6DsmJ62stzlmEy4hRvQ8S9M2SToMiyDphwOnYUWXDxuYZgv7YeHzlvNwjo6GlaT4V9WKo45gZapePs3+QOydGQboxT6UW0ImTuL8WSaF2WyGzv2k7qO/xLqk7JV6tyzQGeCGQeeapUBjTdihgsgf0gfQKq7s40u3435njh/o/IS+AYR1ekaZ+gOStwOmAz/XQzxPJznm2bLbNmZawIBQIkjvPCSwwOV9xIZhkfoZiPVB98fZKK43lvb5bT+YbYfg0blr2oNcUop3wG59XDz4vtkYinG9U85aAZuC8cAdjH1H/0ujgYaiEfqmxDgmtXYMPqoqDL3vuVXUDpvKNYOnw== https://w3id.org/np/RABVaiz2tlLnXPWuHd4PIkvWLKj9STvJtp89MoMFNmrdE/sig http://purl.org/nanopub/x/hasSignatureTarget https://w3id.org/np/RABVaiz2tlLnXPWuHd4PIkvWLKj9STvJtp89MoMFNmrdE https://w3id.org/np/RABVaiz2tlLnXPWuHd4PIkvWLKj9STvJtp89MoMFNmrdE/sig http://purl.org/nanopub/x/signedBy https://w3id.org/kpxl/gen/terms/RoCrateBot