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https://dipositint.ub.edu/dspace/handle/2445/179168
Title: | DFFR: A New Method for High-Throughput Recalibration of Automatic Force-Fields for Drugs |
Author: | Moreno, David Zivanovic, Sanja Colizzi, Francesco Hospital Gasch, Adam Aranda, Juan Soliva, Robert Orozco López, Modesto |
Keywords: | Disseny de medicaments Dinàmica molecular Molecular dynamics Drug design |
Issue Date: | 28-Aug-2020 |
Publisher: | American Chemical Society |
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. |
Note: | Versió postprint del document publicat a: https://doi.org/10.1021/acs.jctc.0c00306 |
It is part of: | Journal Of Chemical Theory And Computation, 2020, 16, 10, 6598-6608 |
URI: | http://hdl.handle.net/2445/179168 |
Related resource: | https://doi.org/10.1021/acs.jctc.0c00306 |
ISSN: | 1549-9626 |
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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