Efficient molecular mechanics simulations of the folding, orientation, and assembly of peptides in lipid bilayers using an implicit atomic solvation model

Journal of Computer-Aided Molecular Design

Volumn 25, Issue 10, 2011, Pages 895-911

  Bordner, Andrew J ^a   Zorman, Barry ^a   Abagyan, Ruben ^b  

^a MAYO CLINIC   (United States)

^b MOLSOFT LLC   (United States)

Author keywords

Amphipathic peptide; Implicit solvation model; Membrane proteins; Molecular mechanics; Peptide folding and association

Indexed keywords

LIPID BILAYERS; MOLECULAR MECHANICS; MOLECULAR ORIENTATION; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PROTEIN FOLDING; SOLVATION;

AMPHIPATHIC PEPTIDES; IMPLICIT SOLVATION MODELS; MEMBRANE PROTEINS; MOLECULAR-MECHANICS SIMULATION; PEPTIDE ASSOCIATION; PEPTIDE FOLDING; PROTEIN FOLDINGS; SOLVATION MODELS; TECHNICAL CHALLENGES;

PEPTIDES;

HEXAPEPTIDE; MEMBRANE PROTEIN; TRANSLOCON; TRYPTOPHAN; TYROSINE;

ARTICLE; ATOMIC SOLVATION MODEL; CONTROLLED STUDY; MATHEMATICAL MODEL; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; NONHUMAN; PRIORITY JOURNAL; PROTEIN ASSEMBLY; PROTEIN EXPRESSION; PROTEIN FOLDING; PROTEIN FUNCTION; PROTEIN STRUCTURE; SOLVATION; STRUCTURE ANALYSIS;

EID: 84855195409     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-011-9470-9     Document Type: Article

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