System truncation accelerates binding affinity calculations with the fragment molecular orbital method: A benchmark study
Author:
Affiliation:
1. Computational Drug Design and Discovery, Department of Pharmaceutical Sciences Kindai University Osaka Japan
2. Chemical Research Laboratories, Central Pharmaceutical Research Institute Japan Tobacco Inc. Osaka Japan
Publisher
Wiley
Subject
Computational Mathematics,General Chemistry
Link
https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.27044
Reference51 articles.
1. Approaches to the Description and Prediction of the Binding Affinity of Small-Molecule Ligands to Macromolecular Receptors
2. The Many Roles of Computation in Drug Discovery
3. Free Energy Calculations and Ligand Binding
4. Calculating Structures and Free Energies of Complex Molecules: Combining Molecular Mechanics and Continuum Models
5. Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field
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