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| About Terry Stouch (JCAMD) |
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Dr. Terry Stouch has been supervising Lexicon Pharmaceutical's computational chemistry, (bio)molecular modeling, computer-aided drug design, and protein crystallography efforts since 2004. He and his group participate actively in all of Lexicon's drug discovery efforts. Prior to joining Lexicon, he spent 14 years in positions of increasing responsibility at Bristol-Myers Squibb most recently directing a group dedicated to in silico ADME/Tox. He is known for his pioneering work in large scale, supercomputer-based simulation of biological membranes. Actively involved for 30 years in computer-aided drug design, biomolecular simulations, molecular electrostatics, molecular force field development and methods and software development, he has authored over 50 publications, several patents, and given over 120 invited lectures around the world. He is the Editor-in-Chief of the Journal of Computer-Aided Molecular Design and adjunct professor in the Division of Pharmaceutical Sciences, College of Pharmacy of The University of Kentucky.
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Ligand/protein binding in Structure-Based Drug Design: Examples of the role of water and caveats in its treatment
Terry R. Stouch, Editor-in-Chief of the Journal of Computer-Aided Molecular Design
The importance of the role of solvation in drug binding is often alluded to and explicit roles of individual water molecules have been recognized in some drug-protein complexes. However, the energetics and extent of water's importance has not been clearly defined and water molecules are not always seen by experiment and can be mistaken for other things. We will present clear examples of complexes where water plays active and passives roles in drug-protein binding and sometimes a major role. Computational analysis will be described that helps to understand the extent, impact, and energetics of water's effects with comparison to some more commonly used methods to describe solvation.
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