Ontology highlight
ABSTRACT:
SUBMITTER: Snow CD
PROVIDER: S-EPMC384698 | biostudies-literature | 2004 Mar
REPOSITORIES: biostudies-literature
Snow Christopher D CD Qiu Linlin L Du Deguo D Gai Feng F Hagen Stephen J SJ Pande Vijay S VS
Proceedings of the National Academy of Sciences of the United States of America 20040312 12
We studied the microsecond folding dynamics of three beta hairpins (Trp zippers 1-3, TZ1-TZ3) by using temperature-jump fluorescence and atomistic molecular dynamics in implicit solvent. In addition, we studied TZ2 by using time-resolved IR spectroscopy. By using distributed computing, we obtained an aggregate simulation time of 22 ms. The simulations included 150, 212, and 48 folding events at room temperature for TZ1, TZ2, and TZ3, respectively. The all-atom optimized potentials for liquid sim ...[more]