Conformational transition pathways explored by Monte Carlo simulation integrated with collective modes.
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ABSTRACT:
SUBMITTER: Kantarci-Carsibasi N
PROVIDER: S-EPMC2599820 | biostudies-literature | 2008 Dec
REPOSITORIES: biostudies-literature
Publications
Conformational transition pathways explored by Monte Carlo simulation integrated with collective modes.
Kantarci-Carsibasi Nigar N Haliloglu Turkan T Doruker Pemra P
Biophysical journal 20080801 12
Conformational transitions between open/closed or free/bound states in proteins possess functional importance. We propose a technique in which the collective modes obtained from an anisotropic network model (ANM) are used in conjunction with a Monte Carlo (MC) simulation approach, to investigate conformational transition pathways and pathway intermediates. The ANM-MC technique is applied to adenylate kinase (AK) and hemoglobin. The iterative method, in which normal modes are continuously updated ...[more]
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