ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
In distinction to the classical strategy of molecular modeling minimizing the energy of a small number of molecules, a procedure (FLATER) is developed to treat an aggregate of molecules organized in an array. The molecular energy of a unit cell in the array is minimized relative to a set of general coordinates defining the conformations and arrangement of molecules and the global geometry of the lattice, while allowing complete flexibility of the system. A test performed on the 1,2-dilauroyl-DL-phosphatidylethanolamine:acetic acid crystal of known structure shows that the molecular structures obtained by the procedure are reliable. An application of the procedure to the study of the copacking of lipids and hydrophobic polypetide α-helices in membranes is reported. Its results indicate that the interplay of the interactions that exist in the hydrocarbon region of a membrane concur to favor the assemblage of the helices rather than their dispersion in the lipid phase. This situation springs from the dominance of the helix-helix interactions, insured by the nature and number of the hydrophobic amino acid involved. This program is particularly well suited to studies of the interactions and architecture of molecules in multicomponent membranes.
Additional Material:
9 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560400728
