TITLE

Configurational landscape and hydration reconfiguration of a multi-element model solute in explicit water

AUTHOR(S)
Vaiana, A. C.; Palma-Vittorelli, M. B.
PUB. DATE
April 2000
SOURCE
AIP Conference Proceedings;2000, Vol. 513 Issue 1, p238
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
In this Molecular Dynamics study we use a supersimplified multi-element model solute in explicit solvent. Its configurational space is two-dimensional and its potential energy landscape is flat in vacuo. We study how the landscape is affected by solvent induced interactions, when accounted for to all orders, with no use of Kirkwood’s approximation or similar ones. A landscape of potential of mean force (PMF) possessing distinctive protein like features of realistic size is generated by the solvent. Building on a previous study (San Biagio et al., Biophys. J. 1999, in press), effects of different symmetries, geometries and charges on the PMF and effects due to the dynamical solute-solvent configurational coupling are evidenced. © 2000 American Institute of Physics.
ACCESSION #
6028442

 

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