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Article

Starting-structure dependence of nanosecond timescale intersubstate transitions and reproducibility of MD-derived order parameters.

Proteins - 1 Mar 2013

Zeiske Tim, Stafford Kate A, Friesner Richard A, Palmer Arthur G

Abstract excerpt

Factors affecting the accuracy of molecular dynamics (MD) simulations are investigated by comparing generalized order parameters for backbone NH vectors of the B3 immunoglobulin-binding domain of streptococcal protein G (GB3) derived from simulations with values obtained from NMR spin relaxation (Yao L, Grishaev A, Cornilescu G, Bax A, J Am Chem Soc 2010;132:4295-4309.). Choices for many parameters of the...

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Identifiers

PMID: 23161667
DOI: 10.1002/prot.24209
PMCID: PMC3557728

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PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 7 Sept 2026. Manifest publication-graph-cohort-2026-09-07.1.

Source receipt: pubmed, retrieved 7 Sept 2026.

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