Construction of an implicit membrane environment for the lattice Monte Carlo simulation of transmembrane protein.

ABSTRACT: Due to the complexity of biological membrane, computer simulation of transmembrane protein's folding is challenging. In this paper, an implicit biological membrane environment has been constructed in lattice space, in which the lipid chains and water molecules were represented by the unoccupied lattice sites. The biological membrane was characterized with three features: stronger hydrogen bonding interaction, membrane lateral pressure, and lipophobicity index for the amino acid residues. In addition to the hydrocarbon core spanning region and the water solution, the lipid interface has also been represented in this implicit membrane environment, which was proved to be effective for the transmembrane protein's folding. The associated Monte Carlo simulations have been performed for SARS-CoV

SUBMITTER: Chen Y 

PROVIDER: S-EPMC7117040 | biostudies-literature | 2010 Mar

REPOSITORIES: biostudies-literature