Improved Sampling Strategies for Protein Model Refinement Based on Molecular Dynamics Simulation.

ABSTRACT: Protein structures provide valuable information for understanding biological processes. Protein structures can be determined by experimental methods such as X-ray crystallography, nuclear magnetic resonance spectroscopy, or cryogenic electron microscopy. As an alternative, in silico methods can be used to predict protein structures. These methods utilize protein structure databases for structure prediction via template-based modeling or for training machine-learning models to generate predictions. Structure prediction for proteins distant from proteins with known structures often results in lower accuracy with respect to the true physiological structures. Physics-based protein model refinement methods can be applied to improve model accuracy in the predicted models. Refinement metho

SUBMITTER: Heo L 

PROVIDER: S-EPMC7946773 | biostudies-literature | 2021 Mar

REPOSITORIES: biostudies-literature