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Efficient molecular mechanics simulations of the folding, orientation, and assembly of peptides in lipid bilayers using
 

Summary: Efficient molecular mechanics simulations of the folding,
orientation, and assembly of peptides in lipid bilayers using
an implicit atomic solvation model
Andrew J. Bordner Barry Zorman
Ruben Abagyan
Received: 7 April 2011 / Accepted: 25 August 2011
Springer Science+Business Media B.V. 2011
Abstract Membrane proteins comprise a significant
fraction of the proteomes of sequenced organisms and are
the targets of approximately half of marketed drugs.
However, in spite of their prevalence and biomedical
importance, relatively few experimental structures are
available due to technical challenges. Computational sim-
ulations can potentially address this deficit by providing
structural models of membrane proteins. Solvation within
the spatially heterogeneous membrane/solvent environment
provides a major component of the energetics driving
protein folding and association within the membrane. We
have developed an implicit solvation model for membranes
that is both computationally efficient and accurate enough

  

Source: Abagyan, Ruben - School of Pharmacy and Pharmaceutical Sciences, University of California at San Diego

 

Collections: Biology and Medicine