Efficient sampling of high-dimensional free energy landscapes using adaptive reinforced dynamics
Author:
Funder
DOE | Advanced Research Projects Agency - Energy
National Natural Science Foundation of China
Publisher
Springer Science and Business Media LLC
Subject
General Medicine
Link
https://www.nature.com/articles/s43588-021-00173-1.pdf
Reference64 articles.
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3. Torrie, G. M. & Valleau, J. P. Nonphysical sampling distributions in Monte Carlo free-energy estimation: umbrella sampling. J. Comput. Phys. 23, 187–199 (1977).
4. Rosso, L., Mináry, P., Zhu, Z. & Tuckerman, M. E. On the use of the adiabatic molecular dynamics technique in the calculation of free energy profiles. J. Chem. Phys. 116, 4389–4402 (2002).
5. Maragliano, L. & Vanden-Eijnden, E. A temperature accelerated method for sampling free energy and determining reaction pathways in rare events simulations. Chem. Phys. Lett. 426, 168–175 (2006).
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