Enhanced Sampling in Free Energy Calculations: Combining SGLD with the Bennett’s Acceptance Ratio and Enveloping Distribution Sampling Methods-Reference-Cited by-同舟云学术

Enhanced Sampling in Free Energy Calculations: Combining SGLD with the Bennett’s Acceptance Ratio and Enveloping Distribution Sampling Methods

Published:2012-07-03 Issue:10 Volume:8 Page:3650-3662
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

König Gerhard¹,Miller Benjamin T.¹,Boresch Stefan²,Wu Xiongwu¹,Brooks Bernard R.¹

Affiliation:

1. Laboratory of Computational Biology, National Heart Lung and Blood Institute, National Institutes of Health, Bethesda, Maryland 20892, United States

2. Department of Computational Biological Chemistry, Faculty of Chemistry, University of Vienna, Währingerstraße 17, A-1090 Vienna, Austria

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct300116r

Reference58 articles.

1. Free energies of ligand binding for structurally diverse compounds

2. Predicting Absolute Ligand Binding Free Energies to a Simple Model Site

3. Alchemical free energy methods for drug discovery: progress and challenges

4. QM/MM Free-Energy Perturbation Compared to Thermodynamic Integration and Umbrella Sampling: Application to an Enzymatic Reaction

5. Principles of stop-codon reading on the ribosome

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