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DFFR: A New Method for High-Throughput Recalibration of Automatic Force-Fields for Drugs
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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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MORENO FAJARDO, David Fernando, et al. DFFR: A New Method for High-Throughput Recalibration of Automatic Force-Fields for Drugs. Journal Of Chemical Theory And Computation. 2020. Vol. 16, num. 10, pags. 6598-6608. ISSN 1549-9626. [consulted: 4 of August of 2026]. Available at: https://hdl.handle.net/2445/179168