From: chemistry-request at
To: chemistry-request at
Date: Fri Oct 8 21:43:23 2010
Subject: 10.11.12 Frontiers in the Simulations of Macromolecules, Los Angeles, CA
Frontiers in the Simulations of Macromolecules
Friday, November 12th | Saturday November 13th | Sunday November 14th, 2010
Los Angeles, CA

Symposium in Honor of Prof. Arieh Warshel

Please note that this is a preliminary program, subject to change
Conference registration will begin from 8:00 on the morning of the 12th,
and will be possible at any point during the conference. Friday's sessions
will take place in the Embassy Room of the Davidson Conference Center, and
Saturday and Sunday's sessions on the ground floor of the Seeley G. Mudd
building (for directions, see the USC interactive map).

Friday November 12th
8:45am - 9:00am  Conference Opening and General Information

Session One.   Session Chair To Be Announced
9:00am - 9:35am  Prof. Rudolph A. Marcus, Caltech
Title: From On-Water Catalysis of Organic Reactions to Blinking Dyes and
Quantum Data

9:35am - 10:10am   Prof. Harry Gray, Caltech
Title: Electron Flow Through Proteins

10:10am - 10:45am  Prof. William Parson, University of Washington
Title: Fluorescence from Miniproteins Containing Tryptophan

10:45am - 11:15am Coffee and Refreshments

Session Two.     Session Chair To Be Announced
11:15am - 11:50am  Prof. Wilfred van Gunsteren, ETH ZTitle:
Methodological Advances in the Computation of Relative Free Energies

11:50am - 12:25pm  Prof. Barry Honig, Columbia
Title: Multiscale Experimental and Computational Studies of
Cadherin-Mediated Cell-Cell Adhesion.

12:25pm - 02:00pm        Lunch, Vineyard Room, Davidson Conference Center

Session Three.   Session Chair To Be Announced
02:00pm - 02:35pm  Prof. Donald Hilvert, ETH ZTitle: Designer Enzymes

02:35pm - 03:10pm  Prof. Johan vist, Uppsala University
Title: Computational Studies of Protein Synthesis on the Ribosome

03:10pm - 03:45pm  Prof. Jenn-Kang Hwang, National Chaio Tung University
Title: On the Relationship Between Catalytic Residues and their Protein
Contact Number

03:45pm - 04:15pm    Coffee and Refreshments

Session Four.    Session Chair To Be Announced
04:15pm - 04:35pm  Dr. Peter Varnai, University of Sussex
Title: Switching Mechanism of Bistable RNA Studied by a Coupled
Structure-Based Potential

04:35pm - 04:55pm    Dr. Florent Barbault, University Paris Diderot
Title: Targeted Molecular Dynamics Simulations of the Folding of 
a Simplified Model of HIV-1 gp41 and its Implication to Drug Design

04:55pm - 05:15pm   Prof. Arieh Warshel, University of Southern California
05:15pm - 06:00pm   Free Time
06:00pm - 07:30pm   Reception
07:30pm - 10:00pm   Gala Dinner Location to be Announced

Saturday November 13th

Session Five.     Session Chair To Be Announced

9:00am - 9:35am Prof. Michael Levitt, Stanford University
Title: Mesoscale Modeling of Macromolecular Machines

9:35am - 10:10am    Prof. William Gelbart, UCLA
Title: Coarse-Grained Structure of Large RNA Molecules, and the Packaging
of Viral Genomes

10:10am - 10:45am   Prof. Walter Englander, University of Pennsylvania
Title: Protein Folding and Misfolding: Mechanism and Principles

10:45am - 11:15amCoffee and Refreshments
Session Six.     Session Chair To Be Announced

11:15am - 11:50am  Prof. Neville Kallenbach, New York University
Title: Conformation of Model Peptides in Solution

11:50am - 12:25pm Prof. Ernst-Walter Knapp, Freie Universitat Berlin
Title: Marriage of Electrostatic and Quantum Chemistry to Compute
Protonation and Redox Equilibria

12:25pm - 02:00pm          Lunch

Session Seven.   Session Chair To Be Announced
02:00pm - 02:35pm  Prof. Thomas Wesolowski
Title: Non-Empirical QM/MM Methods for Numerical Simulations in Condensed
Matter: "Rainbow Chasing", or a Realistic Objective?

02:35pm - 03:10pm  Prof. Fahmi Himo, Stockholm University
Title: Aspects of Quantum Chemical Modeling of Enzymes

03:10pm - 03:45pm   Prof. Per Siegbahn, Stockholm University
Title: The Mechanisms of Cytochrome C Oxidase

03:45pm - 06:00pm   Poster Session,
Accompanied by Coffee and Refreshments
Sunday November 14th

Session Eight.  Session Chair To Be Announced
9:00am - 9:35am   Prof. Peter Wolynes, UCSD
Title: Protein Folding and Function: The Energy Landscape Perspective

9:35am - 10:10am Prof. William Eaton, National Institutes of Health
Title: Toward Observing Transition Paths in Protein Folding from Single
Molecule Photon Trajectories

10:10am - 10:45am Prof. Michael Waterman, University of Southern California
Title: Reading DNA Sequences Along Eulerian Paths

10:45am - 11:15am Coffee and Refreshments
11:15am - 11:30am Prof. Arieh Warshel Closing Words
12:00pm   Conference Close
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