Rational drug design with computational free energy difference calculation using a modified bond stretch potential
US11562808B2 · kind B2 · utility
Assignee
Inventors
Key dates
| Filing date | Oct 8, 2019 |
| Grant date | Jan 24, 2023 |
| Priority date | — |
| Expiry date | Dec 31, 2040 |
Classification
- Technology area (CPC G)Physics
- CPC primaryG16C20/10
- WIPO fieldComputer technology
- WIPO sectorElectrical engineering
Abstract
A method and system for calculating the free energy difference between a target state and a reference state. The method includes determining one or more intermediate states using a coupling parameter, performing molecular simulations to obtain ensembles of micro-states for each of the system states, and calculating the free energy difference by an analysis of the ensembles of micro-states of the system states. The method can be particularly suited for calculating physical or non-physical transformation of molecular systems such as ring-opening, ring-closing, and other transformations involving bond breaking and/or formation. A soft bond potential dependent on a bond stretching component of the coupling parameter and different from the conventional harmonic potential is used in the molecular simulations of the system states for the bond being broken or formed during the transformation.
Source: USPTO / EPO open patent data. Objective bibliographic and citation counts.