Structural, dynamic, and electrostatic properties of fully hydrated DMPC bilayers from molecular dynamics simulations accelerated with graphical processing units (GPUs)

Journal of Computational Chemistry

Volumn 32, Issue 14, 2011, Pages 2958-2973

  Ganesan, Narayan ^a   Bauer, Brad A ^a   Lucas, Timothy R ^a   Patel, Sandeep ^a   Taufer, Michela ^a  

^a UNIVERSITY OF DELAWARE   (United States)

Author keywords

graphical processing unit; lipid bilayers; molecular simulation

Indexed keywords

ATOMIC NUMBER DENSITY; ATOMIC-RESOLUTION; BI-LAYER; BILAYER SYSTEMS; BIOLOGICAL ENVIRONMENTS; COMMODITY HARDWARE; DIPOLE POTENTIAL; ELECTRON DENSITY PROFILES; ELECTROSTATIC INTERACTION ENERGY; ELECTROSTATIC POTENTIALS; ELECTROSTATIC PROPERTIES; EXPLICIT SOLVENTS; FORCE FIELDS; GRAPHICAL PROCESSING UNITS; GRAPHICS PROCESSING UNITS; INTEGRAL MEMBRANE PROTEINS; LIPID MOLECULES; MESOSCALE; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR SIMULATIONS; ORDER PARAMETER; PARTICLE MESH EWALD METHODS; PERFORMANCE ISSUES; PERIODIC BOUNDARY CONDITIONS; POISSON'S EQUATION; STATISTICALLY SIGNIFICANT DIFFERENCE; SURFACE CAPILLARY WAVES; SYSTEM SIZE; THREE SYSTEMS; WATER DIPOLES;

ATOMS; BIOLOGICAL SYSTEMS; CODES (SYMBOLS); COMPUTER GRAPHICS EQUIPMENT; DEUTERIUM; DISTRIBUTED COMPUTER SYSTEMS; DYNAMICS; ELECTROSTATICS; HYDRATION; IMAGE CODING; LIPID BILAYERS; MOLECULAR DYNAMICS; POISSON EQUATION; PROGRAM PROCESSORS; PROTEINS; SURFACE PROPERTIES; SURFACE TENSION; WETLANDS;

STRUCTURAL PROPERTIES;

DIMYRISTOYLPHOSPHATIDYLCHOLINE;

ALGORITHM; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER GRAPHICS; LIPID BILAYER; MOLECULAR DYNAMICS; STATIC ELECTRICITY;

ALGORITHMS; COMPUTER GRAPHICS; DIMYRISTOYLPHOSPHATIDYLCHOLINE; LIPID BILAYERS; MOLECULAR DYNAMICS SIMULATION; MOLECULAR STRUCTURE; STATIC ELECTRICITY;

EID: 80052037036     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21871     Document Type: Article

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