Calculation of the Absolute Free Energy of Binding and Related Entropies with the HSMD-TI Method: The FKBP12-L8 Complex-Reference-Cited by-同舟云学术

Calculation of the Absolute Free Energy of Binding and Related Entropies with the HSMD-TI Method: The FKBP12-L8 Complex

Published:2011-11-09 Issue:12 Volume:7 Page:4196-4207
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

General Ignacio J.¹,Dragomirova Ralitsa¹,Meirovitch Hagai¹

Affiliation:

1. Department of Computational and Systems Biology, University of Pittsburgh School of Medicine, 3059 BST3, Pittsburgh, Pennsylvania 15260, United States

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct2004897

Reference70 articles.

1. The Free Energy of Xenon Binding to Myoglobin from Molecular Dynamics Simulation

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3. Absolute and relative binding free energy calculations of the interaction of biotin and its analogs with streptavidin using molecular dynamics/free energy perturbation approaches

4. The statistical-thermodynamic basis for computation of binding affinities: a critical review

5. Absolute Binding Free Energies: A Quantitative Approach for Their Calculation

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