Certification of Molecular Dynamics Trajectories with NMR Chemical Shifts
Author:
Affiliation:
1. Department of Chemistry & Biochemistry and National High Magnetic Field Laboratory, Florida State University, Tallahassee, Florida 32306
Publisher
American Chemical Society (ACS)
Subject
General Materials Science,Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/jz9001345
Reference30 articles.
1. Empirical force fields for biological macromolecules: Overview and issues
2. Validation of Molecular Dynamics Simulations of Biomolecules Using NMR Spin Relaxation as Benchmarks: Application to the AMBER99SB Force Field
3. Microsecond Molecular Dynamics Simulation Shows Effect of Slow Loop Dynamics on Backbone Amide Order Parameters of Proteins
4. Quantitative Molecular Ensemble Interpretation of NMR Dipolar Couplings without Restraints
5. Exploring Multiple Timescale Motions in Protein GB3 Using Accelerated Molecular Dynamics and NMR Spectroscopy
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