Special Workshop on:
Theoretical & Computational Bridges
from Molecular Quantum Behavior
to Biological Simulation
INDIANAPOLIS - 11.22.2005
Workshop on Molecular Quantum Mechanics to Biological Simulation
October 2005
A meeting with several international speakers and nearly 50 participants was held at the University Place Hotel and Conference Center at the end of September. The special workshop was on the “Theoretical and Computational Bridges from Molecular Quantum Behavior to Biological Simulation.” The workshop was organized by Professor Clifford Dykstra of the department and was made possible by campus funds provided to him as the recipient of the 2003 Glenn Irwin Award, which is the IUPUI award for research. The workshop included several poster presentations and open discussion. It was aimed at taking a forward look at the role of computational chemistry for biological simulation, and specifically at connections between detailed quantum features of molecules and problems in the theoretical and computational treatment of biomolecular systems.
Download the workshop.PDF for the program
UNIVERSITY PLACE HOTEL AND CONFERENCE CENTER
INDIANA UNIVERSITY–PURDUE UNIVERSITY INDIANAPOLIS
Friday and Saturday • September 30–October 1, 2005
Biological theory: Different problems, different models
Christopher J. Cramer • University of Minnesota
The prediction and rationalization of protein pKa values: From quantum
chemistry to structural bioinformatics
Jan H. Jensen • University of Iowa
SDFF: A quantum-mechanics-based, physically consistent, molecular mechanics energy function
Samuel Krimm • University of Michigan
Liquid state quantum chemistry
Jean-Louis Rivail • Universite Henri Poincare
Biological Modeling, from Molecules to Cell Populations
Michael E. Colvin • University of California, Merced
Structures and energetics of hydrogen-bonded clusters
Ajit J. Thakkar • University of New Brunswick
Electrical properties and energy landscapes, especially for quadrupolar interactions
Clifford E. Dykstra • IUPUI
Gas-phase reactions of metal dications with molecules of biochemical interest
Manuel Yañez • Universidad Autonoma de Madrid
Pt-DNA interactions: How cisplatin reacts with genomic DNA to kill cancer cells
Mu-Hyun Baik • Indiana University, Bloomington
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