P. Mark Rodger

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Long-time-scale molecular dynamics simulations are presented of the spontaneous formation of methane hydrate at a methane/liquid water interface. The water film was prepared at 300 K, 30 bar and showed no significant hydrate order. On crash cooling to 250 K, 300 bar (about 20 K subcooling), the system showed a rapid growth of hydrate clusters. Contrary to(More)
NaChBac was the first discovered sodium voltage dependent channel, yet computational studies are still limited due to the lack of a crystal structure. In this work a pore-only construct built using the NavMs template was investigated using unbiased Molecular Dynamics and Metadynamics. The Potential of Mean Force (PMF) from the unbiased run features four(More)
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