Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 126, Issue 2, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.2424700
Keywords
-
Ask authors/readers for more resources
A potential scaling version of simulated tempering is presented to efficiently sample configuration space in a localized region. The present simulated scaling method is developed with a Wang-Landau type of updating scheme in order to quickly flatten the distributions in the scaling parameter lambda(m) space. This proposal is meaningful for a broad range of biophysical problems, in which localized sampling is required. Besides its superior capability and robustness in localized conformational sampling, this simulated scaling method can also naturally lead to efficient alchemical free energy predictions when dual-topology alchemical hybrid potential is applied; thereby simultaneously, both of the chemically and conformationally distinct portions of two end point chemical states can be efficiently sampled. As demonstrated in this work, the present method is also feasible for the quantum mechanical and quantum mechanical/molecular mechanical simulations. (c) 2007 American Institute of Physics.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available