Mapping smooth high-dimension free energy surfaces for complex biomolecular processes allows better understanding of the corresponding mechanisms. In this talk, a novel Gaussian Monte Carlo resampling scheme will be presented. In particular, to generate smooth free energy derivatives, a new treatment based on Fourier series was introduced. Such further treatment has advantage of definite location of critical points on the surface and displaying essential mechanistic features. The method is used to characterize several systems of biological interest. The method outlined in this talk is easily scalable to higher dimensions.

Mapping smooth high-dimension free energy surfaces via the Gaussian Monte Carlo resampling scheme

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.