Ontology highlight
ABSTRACT:
SUBMITTER: Li DW
PROVIDER: S-EPMC2242771 | biostudies-literature | 2008 Mar
REPOSITORIES: biostudies-literature
Li Da-Wei DW Yang Haijun H Han Li L Huo Shuanghong S
Biophysical journal 20071116 5
To predict a protein-folding pathway, we present an alternative to the time-consuming dynamic simulation of atomistic models. We replace the actual dynamic simulation with variational optimization of a reaction path connecting known initial and final protein conformations in such a way as to maximize an estimate of the reactive flux or minimize the mean first passage time at a given temperature, referred to as MaxFlux. We solve the MaxFlux global optimization problem with an efficient graph-theo ...[more]