Project information
Correction of molecular mechanics potentials of drug-like molecules by property map
- Project Identification
- GA19-16857S
- Project Period
- 1/2019 - 12/2021
- Investor / Pogramme / Project type
-
Czech Science Foundation
- Standard Projects
- MU Faculty or unit
- Institute of Computer Science
- Keywords
- 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.
Publications
Total number of publications: 3
2022
-
Property Map Collective Variable as a Useful Tool for a Force Field Correction
Journal of Chemical Information and Modeling, year: 2022, volume: 62, edition: 3, DOI
2021
-
Complex simulation workflows in containerized high-performance environment
Proc. ESM 2021, year: 2021
2020
-
Exploring Protein Folding Space with Neural Network Guided Simulations
MODELLING AND SIMULATION 2020, year: 2020