Conformational transitions in the Ramachandran space of amino acids using the dynamic rotational isomeric state (DRIS) model.
The dynamic rotational isomeric state model is applied to predict the internal dynamics of the 20 amino acids. Transition rates between rotational isomeric states are calculated from molecular dynamics simulations of Gly-Gly-X-Gly-Gly peptides where X represents one of the 20 amino acids. Predicted relaxation times are in good agreement with fluorescence quenching rate measurements.
Computational Science and Engineering Program, Koc University, 34450, Sariyer, Istanbul, Turkey. csevim@ku.edu.tr.
Cigdem Sevim
CS
Bayrak
Burak
B
Erman
D000465:Algorithms; D000595:Amino Acid Sequence; D000596:Amino Acids / Q000737:chemistry*; D007536:Isomerism; D008958:Models, Molecular; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D010455:Peptides / Q000737:chemistry
D000596:Amino Acids; D010455:Peptides