Hybrid QM/MM simulation of the hydration phenomena of dipalmitoylphosphatidylcholine headgroup

Journal of Colloid and Interface Science

Volumn 329, Issue 2, 2009, Pages 410-415

  Yin, Jun ^a   Zhao, Ya Pu ^a  

^a INSTITUTE OF MECHANICS   (China)

Author keywords

DPPC; Hybrid QM MM simulation; Hydration; Hydrogen bond; ONIOM; Polar headgroup

Indexed keywords

AMPHIPHILES; CONFORMATIONS; DENSITY FUNCTIONAL THEORY; GAS DYNAMICS; GASES; HYDRATION; HYDROCARBONS; HYDROGEN; HYDROGEN BONDS; MOLECULAR MECHANICS; ORGANIC COMPOUNDS; PROBABILITY DENSITY FUNCTION; SOLUTIONS;

AQUEOUS SOLUTIONS; ASSOCIATION SITES; BINDING FORCES; BOUND WATER MOLECULES; DFT LEVELS; DIPALMITOYLPHOSPHATIDYLCHOLINE; DPPC; DPPC MOLECULES; FOLDED STRUCTURES; GAS PHASE; GEOMETRY OPTIMIZATIONS; HYBRID QM/MM; HYBRID QM/MM SIMULATION; HYBRID QM/MM SIMULATIONS; HYDRATION ENERGIES; HYDROCARBON CHAINS; MM METHODS; ONIOM; POLAR HEADGROUP; POLAR HEADS; QUANTUM MECHANICAL/MOLECULAR MECHANICALS; QUANTUM PROPERTIES; SCAN METHODS; WATER MOLECULES;

MOLECULES;

DIPALMITOYLPHOSPHATIDYLCHOLINE; WATER;

AQUEOUS SOLUTION; ARTICLE; BINDING KINETICS; BIOENERGY; CONFORMATION; GAS ANALYSIS; GEOMETRY; HYBRID; HYDRATION; MOLECULAR MECHANICS; MOLECULE; PRIORITY JOURNAL; QUANTUM MECHANICS; SIMULATION; WATER ANALYSIS;

DIMYRISTOYLPHOSPHATIDYLCHOLINE; MODELS, MOLECULAR; MOLECULAR CONFORMATION; QUANTUM THEORY; THERMODYNAMICS; WATER;

EID: 56149118705     PISSN: 00219797     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jcis.2008.09.070     Document Type: Article

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