Parameterization of the proline analogue Aze (azetidine-2-carboxylic acid) for molecular dynamics simulations and evaluation of its effect on homo-pentapeptide conformations

Journal of Molecular Graphics and Modelling

Volumn 39, Issue , 2013, Pages 118-125

  Bessonov, Kyrylo ^a,b   Vassall, Kenrick A ^a   Harauz, George ^a  

^a UNIVERSITY OF GUELPH   (Canada)

^b UNIVERSITY OF LIÈGE   (Belgium)

Author keywords

Aze (azetidine 2 carboxylic acid); cis trans Isomerization; GROMACS: myelin basic protein; Intrinsically disordered protein; Molecular dynamics; Multiple sclerosis; Poly proline II

Indexed keywords

AZE (AZETIDINE-2-CARBOXYLIC ACID); CIS-TRANS ISOMERIZATION; DISORDERED PROTEINS; MULTIPLE SCLEROSIS; MYELIN BASIC PROTEIN; POLY-PROLINE II;

CARBOXYLIC ACIDS; ELECTROSTATICS; HYDROGEN BONDS; MOLECULAR DYNAMICS; ORGANIC COMPOUNDS; PHASE INTERFACES; PROTEINS;

AMINO ACIDS;

AZETIDINE 2 CARBOXYLIC ACID; CYCLOHEXANE; GLYCINE; LYSINE; PENTAPEPTIDE; POLYPEPTIDE; PROLINE; PROTEIN SH3; WATER;

AQUEOUS SOLUTION; ARTICLE; BINDING AFFINITY; CHEMICAL INTERACTION; CHEMICAL STRUCTURE; CIS ISOMER; HYDROGEN BOND; ISOMERIZATION; MOLECULAR DYNAMICS; PRIORITY JOURNAL; PROTEIN BINDING; PROTEIN CONFORMATION; PROTEIN DOMAIN; SIMULATION; SOLUTE; STATIC ELECTRICITY; TRANS ISOMER;

AZETIDINECARBOXYLIC ACID; MOLECULAR DYNAMICS SIMULATION; PEPTIDES; PROTEIN CONFORMATION;

EID: 84871371674     PISSN: 10933263     EISSN: 18734243     Source Type: Journal    
DOI: 10.1016/j.jmgm.2012.11.006     Document Type: Article

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