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http://hdl.handle.net/2445/179168
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DC Field | Value | Language |
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dc.contributor.author | Moreno, David | - |
dc.contributor.author | Zivanovic, Sanja | - |
dc.contributor.author | Colizzi, Francesco | - |
dc.contributor.author | Hospital Gasch, Adam | - |
dc.contributor.author | Aranda, Juan | - |
dc.contributor.author | Soliva, Robert | - |
dc.contributor.author | Orozco López, Modesto | - |
dc.date.accessioned | 2021-07-19T06:42:05Z | - |
dc.date.available | 2021-08-28T05:10:23Z | - |
dc.date.issued | 2020-08-28 | - |
dc.identifier.issn | 1549-9626 | - |
dc.identifier.uri | http://hdl.handle.net/2445/179168 | - |
dc.description.abstract | We present drug force-field recalibration (DFFR), a new method for refining of automatic force-fields used to represent small drugs in docking and molecular dynamics simulations. The method is based on fine-tuning of torsional terms to obtain ensembles that reproduce observables derived from reference data. DFFR is fast and flexible and can be easily automatized for a high-throughput regime, making it useful in drug-design projects. We tested the performance of the method in a few model systems and also in a variety of druglike molecules using reference data derived from: (i) density functional theory coupled to a self-consistent reaction field (DFT/SCRF) calculations on highly populated conformers and (ii) enhanced sampling quantum mechanical/molecular mechanics (QM/MM) where the drug is reproduced at the QM level, while the solvent is represented by classical force-fields. Extension of the method to include other sources of reference data is discussed. | ca |
dc.format.extent | 10 p. | - |
dc.format.mimetype | application/pdf | - |
dc.language.iso | eng | ca |
dc.publisher | American Chemical Society | ca |
dc.relation.isformatof | Versió postprint del document publicat a: https://doi.org/10.1021/acs.jctc.0c00306 | - |
dc.relation.ispartof | Journal Of Chemical Theory And Computation, 2020, 16, 10, 6598-6608 | - |
dc.relation.uri | https://doi.org/10.1021/acs.jctc.0c00306 | - |
dc.rights | (c) American Chemical Society, 2020 | - |
dc.source | Articles publicats en revistes (Bioquímica i Biomedicina Molecular) | - |
dc.subject.classification | Disseny de medicaments | - |
dc.subject.classification | Dinàmica molecular | - |
dc.subject.other | Molecular dynamics | - |
dc.subject.other | Drug design | - |
dc.title | DFFR: A New Method for High-Throughput Recalibration of Automatic Force-Fields for Drugs | ca |
dc.type | info:eu-repo/semantics/article | ca |
dc.date.updated | 2021-07-15T11:21:21Z | - |
dc.relation.projectID | info:eu-repo/grantAgreement/EC/H2020/752415/EU//FRAGMENTOME | - |
dc.relation.projectID | info:eu-repo/grantAgreement/EC/H2020/823830/EU//BioExcel-2 | - |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | - |
dc.identifier.idimarina | 6467279 | - |
Appears in Collections: | Articles publicats en revistes (Bioquímica i Biomedicina Molecular) Articles publicats en revistes (Institut de Recerca Biomèdica (IRB Barcelona)) |
Files in This Item:
File | Description | Size | Format | |
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12541_6467279_j_chem_theory_comput._2020_moreno_et_al.pdf | 1.9 MB | Adobe PDF | View/Open |
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