Atomic-Level Protein Structure Refinement Using Fragment-Guided Molecular Dynamics Conformation Sampling
نویسندگان
چکیده
منابع مشابه
Atomic-level protein structure refinement using fragment-guided molecular dynamics conformation sampling.
One of critical difficulties of molecular dynamics (MD) simulations in protein structure refinement is that the physics-based energy landscape lacks a middle-range funnel to guide nonnative conformations toward near-native states. We propose to use the target model as a probe to identify fragmental analogs from PDB. The distance maps are then used to reshape the MD energy funnel. The protocol w...
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ژورنال
عنوان ژورنال: Structure
سال: 2011
ISSN: 0969-2126
DOI: 10.1016/j.str.2011.09.022