Property Map Collective Variable as a Useful Tool for a Force Field Correction

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Publikace nespadá pod Fakultu sportovních studií, ale pod Ústav výpočetní techniky. Oficiální stránka publikace je na webu muni.cz.
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TRAPL Dalibor KRUPIČKA MArtin VIŠŇOVSKÝ Vladimír HOZZOVÁ Jana OĽHA Jaroslav KŘENEK Aleš SPIWOK Vojtěch

Rok publikování 2022
Druh Článek v odborném periodiku
Časopis / Zdroj Journal of Chemical Information and Modeling
Fakulta / Pracoviště MU

Ústav výpočetní techniky

Citace
www https://doi.org/10.1021/acs.jcim.1c00651
Doi http://dx.doi.org/10.1021/acs.jcim.1c00651
Klíčová slova collective variable; biased potential; force field
Popis The accuracy of biomolecular simulations depends on the accuracy of an empirical molecular mechanics potential known as a force field: a set of parameters and expressions to estimate the potential from atomic coordinates. Accurate parametrization of force fields for small organic molecules is a challenge due to their high diversity. One of the possible approaches is to apply a correction to the existing force fields. Here, we propose an approach to estimate the density functional theory (DFT)-derived force field correction which is calculated during the run of molecular dynamics without significantly affecting its speed. Using the formula known as a property map collective variable, we approximate the force field correction by a weighted average of this force field correction calculated only for a small series of reference structures. To validate this method, we used seven AMBER force fields, and we show how it is possible to convert one force field to behave like the other one. We also present the force field correction for the important anticancer drug Imatinib as a use case example. Our method appears to be suitable for adjusting the force field for general drug-like molecules. We provide a pipeline that generates the correction; this pipeline is available at https://pmcvff-correction.cerit-sc.cz/.
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