Evidence for anomalous hydration dynamics near a model hydrophobic peptide

Article Abstract:

A new quasi-elastic neutron scattering experiments and simulation analysis is presented for studying the hydration water dynamics of N-acetyl-leucine-methylamide (NALMA) solutions as a function of concentration and temperature. The experiments show non-Arrhenius translational dynamics over the temperature range of -3 to + 37 degree Celsius for all concentrations, and fits to the experimental intermediate scattering function show nonexponential relaxation dynamics.

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Multidimensional potentials of mean force from biased experiments along a single coordinate

Article Abstract:

The construction of potential of mean force (PMF) in multiple dimensions and along capricious alternative degrees of freedom is applied to increase sampling in regions of phase space. The two- dimensional potential surfaces with varying levels of correlation are used to test the protocol for multidimensional PMF construction.

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Simulation studies of a helical m-phenylene ethynylene foldamer

Article Abstract:

The folded state of an oligo(m-phenylene ethynylene) foldamer solvated in water is examined. A 30 ns NpT molecular dynamics simulation is used for this purpose.

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