Efficient Alchemical Intermediate States in Free Energy Calculations Using λ-Enveloping Distribution Sampling
Author:
Affiliation:
1. Laboratory of Physical Chemistry, ETH Zürich, Vladimir-Prelog-Weg 2, 8093 Zürich, Switzerland
2. Centre for Enzyme Innovation, University of Portsmouth, St. Michael’s Building, PO1 2DT Portsmouth, U.K.
Funder
UK Research and Innovation
Schweizerischer Nationalfonds zur F??rderung der Wissenschaftlichen Forschung
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c00418
Reference75 articles.
1. Statistical Mechanics of Fluid Mixtures
2. Perspective on Free-Energy Perturbation Calculations for Chemical Equilibria
3. Avoiding singularities and numerical instabilities in free energy calculations based on molecular simulations
4. Separation‐shifted scaling, a new scaling method for Lennard‐Jones interactions in thermodynamic integration
5. New Soft-Core Potential Function for Molecular Dynamics Based Alchemical Free Energy Calculations
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