Correction of molecular mechanics potentials of drug-like molecules by property map

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Project Identification
Project Period
1/2019 - 12/2021
Investor / Pogramme / Project type
Czech Science Foundation
MU Faculty or unit
Institute of Computer Science
molecular mechanics;force field;ligand design;molecular dynamics simulation;metadynamics
Cooperating Organization
Prague Institute of Chemical Technology

Molecular dynamics simulation shows a great potential in drug design and other applied fields. However, routine application of this method is hampered by its high computational cost and by low accuracy of molecular mechanics potentials, especially for general drug-like molecules. In order to improve its accuracy, we propose an approach inspired by our results from development of new simulation techniques. This approach comprises selection of reference conformations of the studied molecule, high-level calculation of its energy and correction of the molecular mechanics potential using the set of reference conformations. The whole procedure can be automatized in order to obtain corrected molecular mechanics potentials for a high number of molecules.


Total number of publications: 3

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