Water network dynamics at the critical moment of a peptide's ß-turn formation:a molecular dynamics study

Karvounis, George, Nerukh, Dmitry and Glen, Robert C. (2004). Water network dynamics at the critical moment of a peptide's ß-turn formation:a molecular dynamics study. Journal of Chemical Physics, 121 (10), pp. 4925-4935.

Abstract

All-atom molecular dynamics simulations for a single molecule of Leu-Enkephalin in aqueous solution have been used to study the role of the water network during the formation of ß-turns. We give a detailed account of the intramolecular hydrogen bonding, the water-peptide hydrogen bonding, and the orientation and residence times of water molecules focusing on the short critical periods of transition to the stable ß-turns. These studies suggest that, when intramolecular hydrogen bonding between the first and fourth residue of the ß-turn is not present, the disruption of the water network and the establishment of water bridges constitute decisive factors in the formation and stability of the ß-turn. Finally, we provide possible explanations and mechanisms for the formations of different kinds of ß-turns.

Publication DOI: https://doi.org/10.1063/1.1780152
Divisions: Engineering & Applied Sciences > Systems analytics research institute (SARI)
Engineering & Applied Sciences > Mathematics
Additional Information: Copyright 2004 American Institute of Physics
Uncontrolled Keywords: computer simulation,Leucine Enkephalin,chemical models,molecular models,motion,peptides,secondary protein structure,solutions,solvents,water
Full Text Link: http://scitatio ... .1063/1.1780152
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Published Date: 2004-09-08
Authors: Karvounis, George
Nerukh, Dmitry ( 0000-0001-9005-9919)
Glen, Robert C.

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