“Adapted Linear Interaction Energy”: A Structure-Based LIE Parametrization for Fast Prediction of Protein–Ligand Affinities
Author:
Affiliation:
1. Applied Physical Chemistry, KTH Royal Institute of Technology, Teknikringen 30, S-100 44 Stockholm, Sweden
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/ct300783e
Reference85 articles.
1. Free Energy of Ligand Binding to Protein: Evaluation of the Contribution of Water Molecules by Computational Methods
2. A new method for predicting binding affinity in computer-aided drug design
3. Ligand Binding Affinities from MD Simulations
4. Continuum Solvent Studies of the Stability of DNA, RNA, and Phosphoramidate−DNA Helices
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2. Improved QM/MM Linear-Interaction Energy Model for Substrate Recognition in Zinc-Containing Metalloenzymes;The Journal of Physical Chemistry B;2016-08-04
3. Improving the LIE Method for Binding Free Energy Calculations of Protein–Ligand Complexes;Journal of Chemical Information and Modeling;2015-08-18
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