Work

Contour forward flux sampling: Sampling rare events along multiple collective variables

Year: 2019

Type: article

Abstract: Many rare event transitions involve multiple collective variables (CVs), and the most appropriate combination of CVs is generally unknown a priori. We thus introduce a new method, contour forward flux sampling (cFFS), to study rare events with multiple CVs simultaneously. cFFS places nonlinear interfaces on-the-fly from the collective progress of the simulations, without any prior knowledge of the energy landscape or appropriate combination of CVs. We demonstrate cFFS on analytical potential energy surfaces and a conformational change in alanine dipeptide.

Source: The Journal of Chemical Physics

DOI: 10.1063/1.5063358

Authors: Ryan S. DeFever, Sapna Sarupria

Institution: Clemson University

Language: English

Topic: Protein Structure and Dynamics

Subfield: Molecular Biology

Field: Biochemistry, Genetics and Molecular Biology

Domain: Life Sciences

Open Access status: green

Funders: U.S. Department of Energy, Clemson University, Office of Science, Basic Energy Sciences

Awards: SAMPLING RARE EVENTS IN AQUEOUS SYSTEMS USING MOLECULAR SIMULATIONS, G8927331152