Attracting Cavities 2.0: Improving the Flexibility and Robustness for Small-Molecule Docking
Author:
Affiliation:
1. Molecular Modeling Group, SIB Swiss Institute of Bioinformatics, CH-1015 Lausanne, Switzerland
2. Department of Oncology UNIL-CHUV, Lausanne University, Ludwig Institute for Cancer Research Lausanne Branch, CH-1066 Epalinges, Switzerland
Publisher
American Chemical Society (ACS)
Subject
Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.3c00054
Reference36 articles.
1. Attracting cavities for docking. Replacing the rough energy landscape of the protein by a smooth attracting landscape
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3. Extending the treatment of backbone energetics in protein force fields: Limitations of gas-phase quantum mechanics in reproducing protein conformational distributions in molecular dynamics simulations
4. Optimization of the Additive CHARMM All-Atom Protein Force Field Targeting Improved Sampling of the Backbone ϕ, ψ and Side-Chain χ1 and χ2 Dihedral Angles
5. CHARMM36m: an improved force field for folded and intrinsically disordered proteins
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