Intrinsic map dynamics exploration for uncharted effective free-energy landscapes

Publication Year
2017

Type

Journal Article
Abstract
We describe and implement a computer-assisted approach for accelerating the exploration of uncharted effective free-energy surfaces (FESs). More generally, the aim is the extraction of coarse-grained, macroscopic information from stochastic or atomistic simulations, such as mol. dynamics (MD). The approach functionally links the MD simulator with nonlinear manifold learning techniques. The added value comes from biasing the simulator toward unexplored phase-space regions by exploiting the smoothness of the gradually revealed intrinsic low-dimensional geometry of the FES.
Journal
Proc. Natl. Acad. Sci. U. S. A.
Volume
114
Pages
E5494
ISBN
1091-64900027-8424

CAplus AN 2017:1024855; MEDLINE PMID: 28634293 (Journal; Article; Research Support, U.S. Gov't, Non-P.H.S.; Research Support, Non-U.S. Gov't)