S3: Quantum Mechanics

Session 3: Quantum Mechanics

Applications of Quantum Mechanics in Structure Based Drug Discovery
Session Chair: Lance Westeroff, Quantum Bio

Tuesday, 10 February 2015
from 09:00 to 12:00

Speakers Title
Art Bochevarov, Schrödinger Inc Reactivity predictions with Jaguar automated transition state search
Mirko Buchholz, Fraunhofer Institute for Cell Therapy and Immunology The devil is in the details - A comprehensive analysis of inhibitor-enzyme interactions by using a combined in silico/in vitro approach
Stanislaw Wlodek, OpenEye Scientific Software Higher order electrostatics for protein-ligand interaction
Alex Mackerell, University of Maryland A Polarizable Force Field for Biological Macromolecules based on the Classical Drude Oscillator Model
Session 3 Summary

Thanks to a surge in availability of linear scaling algorithms, improved models, and faster hardware, there has been greater use of quantum mechanics and mixed-QM/MM methods in all areas of structure based drug discovery. Applications of QM have included X-ray crystallography, QSAR, solvation, docking/scoring, sampling, and so on.

For this session, we will explore the practical use of QM, and how these tools can better inform the drug discovery process. Speakers will include a mixture of industrial and academic practitioners and focus on work performed that has lead to improved best practices and solved problems.

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