The role of loop dynamics in the prediction of ligand–protein binding enthalpy
Author:
Affiliation:
1. Structural Bioinformatics and Computational Biochemistry, Department of Biochemistry, University of Oxford, South Parks Road, Oxford, OX1 3QU, UK
Abstract
Funder
Engineering and Physical Sciences Research Council
Publisher
Royal Society of Chemistry (RSC)
Subject
General Chemistry
Link
http://pubs.rsc.org/en/content/articlepdf/2023/SC/D2SC06471E
Reference98 articles.
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2. M. R.Shirts , D. L.Mobley and J. D.Chodera , in Annual Reports in Computational Chemistry , ed. D. C. Spellmeyer and R. Wheeler , Elsevier , 2007, ch . 4 , vol. 3, pp. 41–59
3. COMPUTER SIMULATIONS WITH EXPLICIT SOLVENT: Recent Progress in the Thermodynamic Decomposition of Free Energies and in Modeling Electrostatic Effects
4. Staging Is More Important than Perturbation Method for Computation of Enthalpy and Entropy Changes in Complex Systems
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