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ABSTRACT:
SUBMITTER: Rojnuckarin A
PROVIDER: S-EPMC1300969 | biostudies-other | 2000 Aug
REPOSITORIES: biostudies-other
Rojnuckarin A A Livesay D R DR Subramaniam S S
Biophysical journal 20000801 2
We discuss here the implementation of the Weighted Ensemble Brownian (WEB) dynamics algorithm of Huber and Kim in the University of Houston Brownian Dynamics (UHBD) suite of programs and its application to bimolecular association problems. WEB dynamics is a biased Brownian dynamics (BD) algorithm that is more efficient than the standard Northrup-Allison-McCammon (NAM) method in cases where reaction events are infrequent because of intervening free energy barriers. Test cases reported here includ ...[more]