The polar headgroup of dipalmitoylphosphatidylcholine (DPPC) molecule both in gas phase and aqueous Solution is investigated by the hybrid quantum mechanical/molecular mechanical (QM/MM) method, in which the polar head of DPPC molecule and the bound water molecules are treated with density functional theory (DFT), while the apolar hydrocarbon chain of DPPC molecule is treated with MM method. It is demonstrated that the hybrid QM/MM method is both accurate and efficient to describe the conformations of DPPC headgroup. Folded structures of headgroup are found in gas phase calculations. In this work, both monohydration and polyhydration phenomena are investigated. In monohydration, different water association sites are studied. Both the hydration energy and the quantum properties of DPPC and water molecules are calculated at the DFT level of theory after geometry optimization. The binding force of monohydration is estimated by using the scan method. In polyhydration, more extended conformations are found and hydration energies in different polyhydration styles are estimated. (C) 2008 Elsevier Inc. All rights reserved.
MOLECULAR-DYNAMICS SIMULATIONS
; PHOSPHOLIPID HEAD GROUPS
; AB-INITIO
; POLAR HEAD
; CONFORMATIONAL PROPERTIES
; COMPLEXES
; TEMPERATURE
; PHOSPHATE
; BILAYERS
; DENSITY
Yin J,Zhao YP,Zhao YP. Hybrid Qm/Mm Simulation Of The Hydration Phenomena Of Dipalmitoylphosphatidylcholine Headgroup[J]. Journal of Colloid and Interface Science,2009,329,2,:410-415.
APA
尹俊,赵亚溥,&Zhao YP.(2009).Hybrid Qm/Mm Simulation Of The Hydration Phenomena Of Dipalmitoylphosphatidylcholine Headgroup.Journal of Colloid and Interface Science,329(2),410-415.
MLA
尹俊,et al."Hybrid Qm/Mm Simulation Of The Hydration Phenomena Of Dipalmitoylphosphatidylcholine Headgroup".Journal of Colloid and Interface Science 329.2(2009):410-415.
; Zhao YP
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