Applications of
Cheminformatics & Chemical Modelling
to Drug Discovery
Abstracts
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Abstracts (Autumn InterAction Meetings 2005)
On the art of computing the IR spectra of solute molecules embedded in complex and polar solvents such as water or proteins, Paul Tavan, University of Munich
Use of Quantum Mechanics in the Process of Drug Discovery, Ramkumar Rajamani, Bristol Myers Squibb Co.
Applications in Computational Quantum Biochemistry, Alessandro Curioni, IBM Zurich
Application of a Database of Quantum Calculations for RNA Catalysis (QCRNA) in the Design of New Multi-scale Quantum Models for Phosphoryl Transfer Reactions, Darrin York, University of Minnesota
A Combined QM/MM Appoach for Analyzing Energy Components in Protein-Ligand Complexes, Jiali Gao, University of Minnesota
Mixed Quantum Mechanics/Molecular Mechanics Modeling of Protein-Ligand Complexes, Richard A. Friesner, Columbia University
Determination of the catalytic reaction pathways in Urate Oxidase using Quantum Chemistry tools, Gerald Monard, Universite Henri Poincare - Nancy
Kinetic isotope effects for enzyme-catalysed methyl transfer, Ian Williams, University of Bath
Semiempirical Comparative Binding Energy Analysis (SE- COMBINE) of a series of Trypsin Inhibitors, Martin Peters, Penn State
Abstracts (Web Conference; seminars available on website)
Determination of the protonation states of the key aspartates in beta-Secretase through QM/MM X-ray structure refinement, Ning Yu, Pennsylvania State University
Computational Studies of Protein-Ligand and Protein-Solvent Interactions, Kaushik Raha, UCSF
Computational Biochemistry, Alessandro Curioni, IBM Zurich Research Laboratory, Switzerland
Quantum Mechanics for Drug Discovery, Kenneth M. Merz, Jr. and Lance Westerhoff, QuantumBio
Computational Enzymology: insights into mechanisms and catalysis from QM/MM modelling, Adrian Mulholland, University of Bristol
Towards quantum mechanical force fields for biomolecules, R. A. Bryce, University of Manchester
Simulations of phosphoryl transfer reactions using new hybrid quantum mechanical/molecular mechanical methods, Darrin York, University of Minnesota
The application of QM/MM techniques to model enzyme mechanisms and protein-ligand interactions, Harald Lanig, Erlangen University
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