Sampling enhanced quantum mechanical potential based free energy simulations

PHYS 302

Hongzhi Li, liho@sb.fsu.edu, School of Computational School, Florida State University, Tallahassee, FL 32306 and Wei Yang, yang@sb.fsu.edu, Institute of Molecular Biophysics, School of Computational Science, & Department of Chemistry and Biochemistry, Florida State University, Florida State University, Tallahassee, FL 32306.
Alchemical free energy simulation method has been largely developed with the treatments of classical molecular mechanical potentials. To more accurately understand thermodynamics in the molecular processes, we will present a series methods to realize robust free energy simulations based on quantum mechanical potentials. Due to the design of hybrid replica exchanges in these simulations, sampling efficiency and robustness can be guaranteed.
 

Quantum Mechanics and Statistical Mechanics: Can One Avoid the Other?
1:20 PM-5:00 PM, Wednesday, August 22, 2007 BCEC -- 158, Oral

Division of Physical Chemistry

The 234th ACS National Meeting, Boston, MA, August 19-23, 2007