AMBER Archive (2006)

Subject: AMBER: ACS Chicago potential symposia and OASYS abstracts

From: Thomas Cheatham (
Date: Sat Nov 04 2006 - 15:04:47 CST

At the upcoming ACS National meeting this spring in Chicago is a symposia
that may be of interest to some of the people on this list. We are still
accepting (until *this* coming friday 10 Nov 06 via OASYS) abstracts for
contributed talks at:

PHYS division, 5th link down to "Measures of Accuracy and Reliability in
Molecular Simulation"

If you have questions, please let me know.

\-/ Thomas E. Cheatham, III (Assistant Professor) College of Pharmacy
-/- Departments of Med. Chem. and of Pharmaceutics and Pharm. Chem.
/-\ Adjunct Asst Prof of Bioeng.; Center for High Performance Computing
\-/ University of Utah, 30 S 2000 E, SH 201, Salt Lake City, UT 84112
/-\ (801) 587-9652; FAX: (801) 585-9119
\-/ BPRP295A


                ACS Spring 2007 National Meeting
            Physical Chemistry Division Symposium on:

   "Measures of Accuracy and Reliability in Molecular Simulation"

     Richard A. Friesner Thomas E. Cheatham, III

The objective of this symposium is to discuss approaches for evaluating
the performance of molecular simulations in condensed phases. Key
questions to be addressed are: How do we know if our model is correct and
robust? How do we gauge at what level the problem should be approached (in
terms of the methodology, accuracy, reproducibility, and effective
sampling)? Over the past decade, molecular simulations have proliferated
exponentially and are now performed routinely for a wide range of systems,
by many research groups, often employing software packages developed
elsewhere. Assessing the correspondence of such simulations with each
other, let alone experiment, is a highly nontrivial task. This
proliferation and the inherent complexities (in terms of the different
methods applied and implemented and also due to finite time and size
scales accessible) has made it difficult to compare different force
fields, different simulation methods, different types of boundary
conditions, and the relationships of the simulation results to experiment.
The goal of the symposium will be to benchmark progress in key areas of
molecular simulation, including not only molecular dynamics, but methods
and force fields, protein-ligand docking, and QM/MM calculations in both
materials and biological systems.

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