Accurate assessment of the strain energy in a protein-bound drug using QM/MM X-ray refinement and converged quantum chemistry
Author:
Publisher
Wiley
Subject
Computational Mathematics,General Chemistry
Link
http://onlinelibrary.wiley.com/wol1/doi/10.1002/jcc.21838/fullpdf
Reference37 articles.
1. Contribution of Conformer Focusing to the Uncertainty in Predicting Free Energies for Protein−Ligand Binding
2. Conformational changes of small molecules binding to proteins
3. Conformational Analysis of Drug-Like Molecules Bound to Proteins: An Extensive Study of Ligand Reorganization upon Binding
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