Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 16, Issue 10, Pages 6598-6608Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.0c00306
Keywords
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Funding
- Spanish Ministry of Science [RTI2018-096704-B-100]
- Catalan SGR
- Instituto Nacional de Bioinformatica
- European Union's Horizon 2020 Research and Innovation program [BioExcel-2 project]
- Biomolecular and Bioinformatics Resources Platform [ISCIII PT 13/0001/0030]
- Fondo Europeo de Desarrollo Regional (FEDER)
- MINECO Severo Ochoa Award of Excellence (Government of Spain)
- CDTI (Neotec grant) [EXP 00094141/SNEO-20161127]
- Fundacion Botin (Mind the Gap Program)
- BSC
- Horizon 2020 Research and Innovation programme of the European Union under the Marie Skl.odowska-Curie grant [752415]
- Marie Curie Actions (MSCA) [752415] Funding Source: Marie Curie Actions (MSCA)
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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.
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