Targeted Free Energy Perturbation Revisited: Accurate Free Energies from Mapped Reference Potentials-Reference-Cited by-同舟云学术

Targeted Free Energy Perturbation Revisited: Accurate Free Energies from Mapped Reference Potentials

Published:2021-09-23 Issue:39 Volume:12 Page:9449-9454
ISSN:1948-7185
Container-title:The Journal of Physical Chemistry Letters
language:en
Short-container-title:J. Phys. Chem. Lett.

Author:

Rizzi Andrea¹²^ORCID,Carloni Paolo¹³⁴^ORCID,Parrinello Michele²

Affiliation:

1. Computational Biomedicine, Institute of Advanced Simulations IAS-5/Institute for Neuroscience and Medicine INM-9, Forschungszentrum Jülich GmbH, Jülich 52428, Germany

2. Atomistic Simulations, Italian Institute of Technology, Via Morego 30, Genova 16163, Italy

3. Molecular Neuroscience and Neuroimaging (INM-11), Forschungszentrum Jülich GmbH, Jülich 52428, Germany

4. Department of Physics and Universitätsklinikum, RWTH Aachen University, Aachen 52074, Germany

Funder

Deutsche Forschungsgemeinschaft

Horizon 2020 Framework Programme

Helmholtz Association

Publisher

American Chemical Society (ACS)

Subject

General Materials Science,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.1c02135

Reference54 articles.

1. Free Energy Calculations

2. End-Point Binding Free Energy Calculation with MM/PBSA and MM/GBSA: Strategies and Applications in Drug Design

3. Best Practices for Alchemical Free Energy Calculations [Article v1.0]

4. Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella sampling

5. Extension to the weighted histogram analysis method: combining umbrella sampling with free energy calculations

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