UCL Discovery Stage
UCL home » Library Services » Electronic resources » UCL Discovery Stage

Accelerating Solvent Dynamics with Replica Exchange for Improved Free Energy Sampling

Darkins, Robert; Duffy, Dorothy M; Ford, Ian J; (2023) Accelerating Solvent Dynamics with Replica Exchange for Improved Free Energy Sampling. Journal of Chemical Theory and Computation 10.1021/acs.jctc.3c00786. (In press). Green open access

[thumbnail of darkins-et-al-2023-accelerating-solvent-dynamics-with-replica-exchange-for-improved-free-energy-sampling.pdf]
Preview
Text
darkins-et-al-2023-accelerating-solvent-dynamics-with-replica-exchange-for-improved-free-energy-sampling.pdf - Published Version

Download (4MB) | Preview

Abstract

Molecular reactions in solution typically involve solvent exchange; for example, a surface must partly desolvate for a molecule to adsorb onto it. When these reactions are simulated, slow solvent dynamics can limit the sampling of configurations and reduce the accuracy of free energy estimates. Here, we combine Hamiltonian replica exchange (HREX) with well-tempered metadynamics (WTMD) to accelerate the sampling of solvent configurations orthogonal to the collective variable space. We compute the formation free energy of a carbonate vacancy in the calcite–water interface and find that the combination of WTMD with HREX significantly improves the sampling relative to WTMD without HREX.

Type: Article
Title: Accelerating Solvent Dynamics with Replica Exchange for Improved Free Energy Sampling
Open access status: An open access version is available from UCL Discovery
DOI: 10.1021/acs.jctc.3c00786
Publisher version: https://doi.org/10.1021/acs.jctc.3c00786
Language: English
Additional information: © 2023 The Authors. Published by American Chemical Society. This publication is licensed under CC-BY 4.0.
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy
URI: https://discovery-pp.ucl.ac.uk/id/eprint/10179709
Downloads since deposit
936Downloads
Download activity - last month
Download activity - last 12 months
Downloads by country - last 12 months

Archive Staff Only

View Item View Item