Systematic Testing of Belief-Propagation Estimates for Absolute Free Energies in Atomistic Peptides and Proteins-Reference-Cited by-同舟云学术

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Systematic Testing of Belief-Propagation Estimates for Absolute Free Energies in Atomistic Peptides and Proteins

Published:2017-12-22 Issue:1 Volume:14 Page:426-443
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Donovan-Maiye Rory M.¹^ORCID,Langmead Christopher J.²,Zuckerman Daniel M.³

Affiliation:

1. Allen Institute for Cell Science, Seattle, Washington 98109, United States

2. Computational Biology Department, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States

3. Department of Biomedical Engineering, Oregon Health and Science University, Portland, Oregon 97239, United States

Funder

National Institutes of Health

National Science Foundation

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.7b00775

Reference67 articles.

1. Calculation of Protein-Ligand Binding Affinities

2. Free energy calculation from steered molecular dynamics simulations using Jarzynski’s equality

3. Calculation of absolute protein-ligand binding free energy from computer simulations

4. Absolute binding free energy calculations: On the accuracy of computational scoring of protein-ligand interactions

5. Biomolecular Simulation: A Computational Microscope for Molecular Biology

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1. Making High-Dimensional Molecular Distribution Functions Tractable through Belief Propagation on Factor Graphs;The Journal of Physical Chemistry B;2021-09-29

2. The binding and specificity of chemokine binding proteins, through the lens of experiment and computation;Biomedical Journal;2021-07

3. Making high-dimensional molecular distribution functions tractable through Belief Propagation on Factor Graphs;2021-06-29

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