Equilibrium and Nonequilibrium Ensemble Methods for Accurate, Precise and Reproducible Absolute Binding Free Energy Calculations

Agastya P. Bhati, Shunzhou Wan, Peter V. Coveney

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DOI: 10.1021/acs.jctc.4c01389
Published: 2024-12-16
Container: Journal of Chemical Theory and Computation
Publisher: American Chemical Society (ACS)
Open access: unknown

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Cite this work

BibTeX

@article{allodium:10.1021/acs.jctc.4c01389,
  title = {Equilibrium and Nonequilibrium Ensemble Methods for Accurate, Precise and Reproducible Absolute Binding Free Energy Calculations},
  author = {Agastya P. Bhati and Shunzhou Wan and Peter V. Coveney},
  year = {2024},
  journal = {Journal of Chemical Theory and Computation},
  doi = {10.1021/acs.jctc.4c01389},
  url = {https://doi.org/10.1021/acs.jctc.4c01389}
}

RIS

TY  - JOUR
TI  - Equilibrium and Nonequilibrium Ensemble Methods for Accurate, Precise and Reproducible Absolute Binding Free Energy Calculations
AU  - Agastya P. Bhati
AU  - Shunzhou Wan
AU  - Peter V. Coveney
PY  - 2024
JO  - Journal of Chemical Theory and Computation
DO  - 10.1021/acs.jctc.4c01389
UR  - https://doi.org/10.1021/acs.jctc.4c01389
ER  -

APA

Bhati, A. P., Wan, S., & Coveney, P. V. (2024). Equilibrium and Nonequilibrium Ensemble Methods for Accurate, Precise and Reproducible Absolute Binding Free Energy Calculations. Journal of Chemical Theory and Computation. https://doi.org/10.1021/acs.jctc.4c01389

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crossref · retrieved 2026-09-27T16:17:00.198Z