RNA unrestrained molecular dynamics ensemble improves agreement with experimental NMR data compared to single static structure: A test case

Journal of Computer-Aided Molecular Design

Volumn 20, Issue 5, 2006, Pages 263-279

  Beckman, Robert A ^a,b,c,d   Moreland, David ^a   Louise May, Shirley ^a,e   Humblet, Christine ^a  

^a PFIZER INC   (United States)

^b UNIVERSITY OF MICHIGAN   (United States)

^c UNIVERSITY OF MICHIGAN HEALTH SYSTEM   (United States)

^d CENTOCOR INC   (United States)

^e NEUROGEN CORPORATION   (United States)

Author keywords

Molecular dynamics; Nuclear magnetic resonance; Particle mesh ewald; Ribonucleic acid

Indexed keywords

HYDROGEN BONDS; MESH GENERATION; MOLECULAR DYNAMICS; NUCLEAR MAGNETIC RESONANCE;

DYNAMIC INFORMATION; DYNAMICS SIMULATION; HOMONUCLEAR; MOLECULAR-DYNAMICS ENSEMBLE; NON LINEAR; NUCLEAR MAGNETIC RESONANCE DATA; PARTICLE MESH EWALD; STATIC STRUCTURES; STRUCTURAL INFORMATION; TEST CASE;

RNA;

RNA;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; HYDROGEN BOND; METHODOLOGY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; THERMODYNAMICS;

HYDROGEN BONDING; MAGNETIC RESONANCE SPECTROSCOPY; MODELS, MOLECULAR; RNA; THERMODYNAMICS;

EID: 36849064163     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-006-9049-z     Document Type: Article

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