Structural Refinement of Proteins by Restrained Molecular Dynamics Simulations with Non-interacting Molecular Fragments

• Published in: PLoS computational biology Vol. 11; no. 10; p. e1004368
• Main Authors: Shen, Rong, Han, Wei, Fiorin, Giacomo, Islam, Shahidul M., Schulten, Klaus, Roux, Benoît
• Format: Journal Article
• Language: English
• Published: United States Public Library of Science 01.10.2015; Public Library of Science (PLoS)
• Subjects: Algorithms; Experiments; Histograms; Membrane Transport Proteins - chemistry; Membrane Transport Proteins - ultrastructure; Methods; Models, Chemical; Molecular Dynamics Simulation; Mutation; Protein Binding; Protein Conformation; Protein Structure, Tertiary; Proteins; Spectrum analysis

The knowledge of multiple conformational states is a prerequisite to understand the function of membrane transport proteins. Unfortunately, the determination of detailed atomic structures for all these functionally important conformational states with conventional high-resolution approaches is often...