Pairwise Additivity and Three-Body Contributions for Density Functional Theory-Based Protein–Ligand Interaction Energies
Author:
Affiliation:
1. Department of Chemistry, University of Reading, Whiteknights, Reading RG6 6AP, U.K.
Funder
Deutscher Akademischer Austauschdienst
Royal Society of Chemistry
Publisher
American Chemical Society (ACS)
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpcb.3c07456
Reference37 articles.
1. Pairwise Decomposition of Residue Interaction Energies Using Semiempirical Quantum Mechanical Methods in Studies of Protein−Ligand Interaction
2. Investigating Paracetamol’s Role as a Potential Treatment for Parkinson’s Disease: Ab Initio Analysis of Dopamine, l-DOPA, Paracetamol, and NAPQI Interactions with Enzymes Involved in Dopamine Metabolism
3. Effects of implicit solvent and relaxed amino acid side chains on the MP2 and DFT calculations of ligand–protein structure and electronic interaction energies of dopaminergic ligands in the SULT1A3 enzyme active site
4. Pairwise-additive hydrophobic effect for alkanes in water
5. Analysis of the Substrate Specificity of Human Sulfotransferases SULT1A1 and SULT1A3: Site-Directed Mutagenesis and Kinetic Studies
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