Ensemble fits of restrained peptides' conformational equilibria to NMR data. Dependence on force fields: AMBER/8 ff03 versus ECEPP/3

Journal of Molecular Graphics and Modelling

Volumn 32, Issue , 2012, Pages 67-74

  Ciarkowski, Jerzy ^a   Łuczak, Sylwia ^a   Jagieła, Dawid ^a   Sikorska, Emilia ^a   Wójcik, Jacek ^b   Oleszczuk, Marta ^c   Izdebski, Jan ^d  

^a UNIVERSITY OF GDA SK   (Poland)

^b INSTITUTE OF BIOCHEMISTRY AND BIOPHYSICS   (Poland)

^c UNIVERSITY OF ALBERTA   (Canada)

^d UNIVERSITY OF WARSAW   (Poland)

Author keywords

Conformational equilibria; Maximum entropy method; Molecular dynamics; Monte Carlo; Peptides; Statistical ensemble fit

Indexed keywords

AMINO GROUP; CONFORMATIONAL ANALYSIS; CONFORMATIONAL ENSEMBLE; CONFORMATIONAL EQUILIBRIUM; DIAMINO ACIDS; EXPLICIT WATER; FORCE FIELDS; MAXIMUM ENTROPY; MAXIMUM ENTROPY METHODS; MAXIMUM ENTROPY PRINCIPLE; MONTE CARLO; NMR DATA; STANDARD DEVIATION; STATISTICAL ENSEMBLES;

AMBER; DYNAMICS; MOLECULAR DYNAMICS; PEPTIDES; UREA;

ENTROPY;

ALPHA BETA DIAMINOPROPIONYL; ALPHA GAMMA DIAMINOBUTYRYL; BUTYRIC ACID DERIVATIVE; PROPIONIC ACID DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL STRUCTURE; CLUSTER ANALYSIS; CONFORMATIONAL TRANSITION; MOLECULAR DYNAMICS; NUCLEAR MAGNETIC RESONANCE; PRIORITY JOURNAL;

COMPUTER SIMULATION; ENTROPY; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; NUCLEAR MAGNETIC RESONANCE, BIOMOLECULAR; PEPTIDES; PROTEIN CONFORMATION; WATER;

EID: 82255169675     PISSN: 10933263     EISSN: 18734243     Source Type: Journal    
DOI: 10.1016/j.jmgm.2011.10.004     Document Type: Article

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