Chemical accuracy for ligand-receptor binding Gibbs energies through multi-level SQM/QM calculations
Author:
Affiliation:
1. Molecular Simulations and Design Group, Max Planck Institute for Dynamics of Complex Technical Systems, Sandtorstrasse 1, 39106 Magdeburg, Germany
Abstract
Funder
Max-Planck-Gesellschaft
European Cooperation in Science and Technology
National Institutes of Health
Publisher
Royal Society of Chemistry (RSC)
Link
http://pubs.rsc.org/en/content/articlepdf/2024/CP/D4CP01529K
Reference51 articles.
1. Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects
2. Predicting Binding Free Energies: Frontiers and Benchmarks
3. Relative Binding Free Energy Calculations in Drug Discovery: Recent Advances and Practical Considerations
4. SAMPL7 Host–Guest Challenge Overview: assessing the reliability of polarizable and non-polarizable methods for binding free energy calculations
5. Exploration of Chemical Compound, Conformer, and Reaction Space with Meta-Dynamics Simulations Based on Tight-Binding Quantum Chemical Calculations
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