Ensemble MD simulations restrained via crystallographic data: Accurate structure leads to accurate dynamics

Protein Science

Volumn 23, Issue 4, 2014, Pages 488-507

  Xue, Yi ^a,c   Skrynnikov, Nikolai R ^a,b  

^a PURDUE UNIVERSITY   (United States)

^b ST PETERSBURG STATE UNIVERSITY   (Russian Federation)

^c UNIVERSITY OF MICHIGAN   (United States)

Author keywords

Chemical shifts; Crystallographic B factors; Crystallographic R factors; Force fields; Molecular Dynamics simulations; Order parameters; Protein crystallography; Protein structure and dynamics; Solid state NMR; Ubiquitin

Indexed keywords

GLOBULAR PROTEIN; GLYCINE; UBIQUITIN;

ANISOTROPY; ARTICLE; ATOM; CONTROLLED STUDY; CRYSTAL STRUCTURE; MOLECULAR DYNAMICS; PRIORITY JOURNAL; PROTEIN CONFORMATION; PROTEIN STRUCTURE; PROTON NUCLEAR MAGNETIC RESONANCE; PROTON TRANSPORT; R FACTOR; SOLID STATE; X RAY CRYSTALLOGRAPHY; CHEMISTRY; CRYSTALLIZATION; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY;

CRYSTALLIZATION; MAGNETIC RESONANCE SPECTROSCOPY; MOLECULAR DYNAMICS SIMULATION; PROTEIN CONFORMATION; UBIQUITIN;

EID: 84900438413     PISSN: 09618368     EISSN: 1469896X     Source Type: Journal    
DOI: 10.1002/pro.2433     Document Type: Article

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