Convergence of Molecular Dynamics Simulation of Protein Native States: Feasibility vs Self-Consistency Dilemma
Author:
Affiliation:
1. Department of Physics and Astronomy, University of Denver, Denver, Colorado 80209, United States
Funder
Division of Molecular and Cellular Biosciences
Research Corporation for Science Advancement
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.5b00999
Reference64 articles.
1. Atomic-Level Characterization of the Structural Dynamics of Proteins
2. Chapter 2 Quantifying Uncertainty and Sampling Quality in Biomolecular Simulations
3. Ensemble-Based Convergence Analysis of Biomolecular Trajectories
4. Will molecular dynamics simulations of proteins ever reach equilibrium?
5. On the Structural Convergence of Biomolecular Simulations by Determination of the Effective Sample Size
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