Ab Initio prediction of the solution structures and populations of a cyclic pentapeptide in DMSO based on an implicit solvation model

Biopolymers

Volumn 53, Issue 5, 2000, Pages 423-433

  Baysal, Canan ^a,b   Meirovitch, Hagai ^a  

^a FLORIDA STATE UNIVERSITY   (United States)

^b SABANCI UNIVERSITY   (Turkey)

Author keywords

3J coupling constants; Cyclic peptides; Implicit solvation model; Monte Carlo simulations; NOEs; Populations

Indexed keywords

AROMATIC POLYMERS; COMPUTER SIMULATION; CONFORMATIONS; MATHEMATICAL MODELS; MOLECULAR STRUCTURE; MONTE CARLO METHODS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; RATE CONSTANTS; SOLUTIONS; STATISTICAL MECHANICS;

ATOMIC SOLVATION PARAMETER (ASP); CYCLIC PENTAPEPTIDE; IMPLICIT SOLVATION MODEL;

POLYPEPTIDES;

DIMETHYL SULFOXIDE; PENTAPEPTIDE; PROTON;

ARTICLE; CALCULATION; ENERGY; ENTROPY; MODEL; NUCLEAR OVERHAUSER EFFECT; PREDICTION; SIMULATION; SOLVATION; SYSTEM ANALYSIS;

DIMETHYL SULFOXIDE; HYDROGEN BONDING; PEPTIDES, CYCLIC; PROTEIN CONFORMATION; SOLUTIONS; SOLVENTS; THERMODYNAMICS;

EID: 0034656198     PISSN: 00063525     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-0282(20000415)53:5<423::AID-BIP6>3.0.CO;2-C     Document Type: Article

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