Comparison of a QM/MM force field and molecular mechanics force fields in simulations of alanine and glycine "dipeptides" (Ace-Ala-Nme and Ace-Gly-Nme) in water in relation to the problem of modeling the unfolded peptide backbone in solution

Proteins: Structure, Function and Genetics

Volumn 50, Issue 3, 2003, Pages 451-463

  Hu, Hao ^a   Elstner, Marcus ^b   Hermans, Jan ^a  

^a UNIVERSITY OF NORTH CAROLINA SCHOOL OF MEDICINE   (United States)

^b UNIVERSITY OF PADERBORN   (Germany)

Author keywords

Alanine dipeptide; Dynamics simulation; Glycine dipeptide; Peptide backbone; QM MM model; Ramachandran plot; Solution conformation

Indexed keywords

ALANINE; DIPEPTIDE; GLYCINE;

ARTICLE; COMPARATIVE STUDY; ENERGY; FORCE; MOLECULAR MODEL; PRIORITY JOURNAL; PROTEIN CONFORMATION; PROTEIN FOLDING; PROTEIN STABILITY; PROTEIN STRUCTURE; QUANTUM MECHANICS; SIMULATION;

ALANINE; COMPUTER SIMULATION; DATABASES, PROTEIN; DIPEPTIDES; GLYCINE; MODELS, MOLECULAR; PROTEIN CONFORMATION; PROTEIN FOLDING; PROTEINS; QUANTUM THEORY; SOLUTIONS; WATER;

EID: 0037441479     PISSN: 08873585     EISSN: None     Source Type: Journal    
DOI: 10.1002/prot.10279     Document Type: Article

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