@article { ISI:000288644700053,
	title = {Headgroup mediated water insertion into the DPPC billayer: a molecular dynamics study},
	journal = {Journal of Physical Chemistry B},
	volume = {115},
	number = {12},
	year = {2011},
	month = {MAR},
	pages = {3155-3163},
	publisher = {AMER CHEMICAL SOC},
	address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA},
	abstract = {<p>Molecular dynamics simulation was performed on the 1,2-dipalmitoyl-sn-phosphocholine (DPPC) bilayer-water system using the GROMOS96 53a6 united atom force field. The transferability of force field was tested by reproducing the area per lipid within 3\% accuracy from the experimental value. The simulation shows that water can penetrate much deeper inside the bilayer almost up to the starting point of the aliphatic chain. There is significant evidence from experiments that water goes deep in the DPPC bilayer, but it has not been reported from theoretical work. The mechanism of insertion of water deep inside the lipid bilayer is still not clear. In this report, for the first time the mechanism of water insertion deep into the bilayer has been proposed. Water transport occurs by the headgroup and its first solvation shell. The trimethyl ammonium (NMe3) group (headgroup of DPPC) has two stable conformations at the bilayer-water interface, one outside the bilayer and another inside it. The NMe3 group has a large clustering of water around it and takes the water molecules inside the bilayer with it during its entry into the bilayer. The water molecules penetrate into the bilayer with the help of the NMe3 group present at the headgroup of DPPC and eventually form hydrogen bonds with carbonyl oxygen present deep inside the bilayer. Structural characteristics at the bilayer-water interface region are also reported.</p>},
	issn = {1520-6106},
	doi = {10.1021/jp1090203},
	author = {Pandey, Prithvi Raj and Roy, Sudip}
}
@article { ISI:000320640500033,
	title = {Heat transfer calculations for decomposition of structure i methane hydrates by molecular dynamics simulation},
	journal = {Journal of Physical Chemistry C},
	volume = {117},
	number = {23},
	year = {2013},
	month = {JUN},
	pages = {12172-12182},
	publisher = {AMER CHEMICAL SOC},
	address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA},
	abstract = {<p>Microcanonical ensemble molecular dynamics simulations of structure I methane hydrate is presented in this work to study the endothermic decomposition process. The mechanism of decomposition of methane hydrate as a function of time was explained at the molecular level. The initial temperature and pressure of the simulation were chosen so as to depict the natural gas hydrate in conditions of oceanic sediments. A more realistic strategy was developed to perform the microcanonical ensemble simulation of solid liquid interface of hydrate and amorphous water. Two water models, SPC/E and TIP4P, were used for the simulations, and the results of the simulations were compared. Heat transfer calculations were performed on the adiabatic system, and an attempt has been made to fit the MD simulation results to the heat balance equations derived from the heat transfer calculations. Estimates of the properties at the macroscopic scale, like the equilibrium temperature of methane hydrate and rate of supply of hot water for sustained release of methane from solid hydrate phase, were determined. The equilibrium temperature obtained by the above method was found to be in agreement with the experimentally observed value. Both the SPC/E and TIP4P water models gave similar results.</p>},
	issn = {1932-7447},
	doi = {10.1021/jp4023772},
	author = {Baghel, Vikesh Singh and Kumar, Rajnish and Roy, Sudip}
}
