Efficient Estimation of Absolute Binding Free Energy for a Homeodomain–DNA Complex from Nonequilibrium Pulling Simulations
Author:
Affiliation:
1. Bioinformatics Group, Institute of Organic Chemistry and Biochemistry of the CAS, 166 10 Praha 6, Czech Republic
2. Department of Physical and Macromolecular Chemistry, Faculty of Science, Charles University, 128 43 Praha 2, Czech Republic
Funder
European Regional Development Fund
Grantov? Agentura, Univerzita Karlova
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c00006
Reference46 articles.
1. Good Practices in Free-Energy Calculations
2. Calculation of Binding Free Energies
3. Statistical Mechanics of Fluid Mixtures
4. High‐Temperature Equation of State by a Perturbation Method. I. Nonpolar Gases
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