Novel free energy calculations to explore mechanisms and energetics of membrane protein structure and function

Journal of Computational Chemistry

Volumn 30, Issue 11, 2009, Pages 1622-1633

  Im, Wonpil ^a   Lee, Jinhyuk ^a   Kim, Taehoon ^a   Rui, Huan ^a  

^a UNIVERSITY OF KANSAS   (United States)

Author keywords

hairpin antimicrobial peptide; Free energy decomposition; Molecular dynamics; Potential of mean force; Transmembrane helix; Umbrella sampling

Indexed keywords

ATOMIC LEVELS; BALANCE OF FORCE; CELL RECOGNITION; CLOSE PACKING; ENERGY TRANSDUCTION; FREE ENERGY DECOMPOSITION; FREE-ENERGY CALCULATIONS; MEMBRANE PROTEIN STRUCTURES; MEMBRANE PROTEINS; MEMBRANE STRUCTURES; MOLECULAR MECHANISM; POTENTIAL OF MEAN FORCE; POTENTIALS OF MEAN FORCES; PROTEIN INTERACTION; REACTION COORDINATES; SMALL MOLECULES; SPECIFIC ORIENTATION; TRANSMEMBRANE HELIX; TRANSMEMBRANE PROTEINS; UMBRELLA SAMPLING;

AMINES; ASSOCIATION REACTIONS; FLEXIBLE STRUCTURES; FREE ENERGY; HYDROGEN; HYDROGEN BONDS; MEMBRANES; MOLECULAR DYNAMICS; PROTEINS; REACTION KINETICS;

CELL MEMBRANES;

1,2 LINOLEOYLPHOSPHATIDYLCHOLINE; 1,2-LINOLEOYLPHOSPHATIDYLCHOLINE; DIMYRISTOYLPHOSPHATIDYLCHOLINE; MEMBRANE PROTEIN; PEPTIDE; PHOSPHATIDYLCHOLINE;

AMINO ACID SEQUENCE; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; HYDROPHOBICITY; METABOLISM; MOLECULAR GENETICS; PROTEIN SECONDARY STRUCTURE; THERMODYNAMICS;

AMINO ACID SEQUENCE; COMPUTER SIMULATION; DIMYRISTOYLPHOSPHATIDYLCHOLINE; HYDROPHOBICITY; MEMBRANE PROTEINS; MODELS, MOLECULAR; MOLECULAR SEQUENCE DATA; PEPTIDES; PHOSPHATIDYLCHOLINES; PROTEIN STRUCTURE, SECONDARY; THERMODYNAMICS;

EID: 67650480197     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21320     Document Type: Article

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