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).
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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 |
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