Jeffrey D. Madura

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We investigate the initial stages of hen egg-white lysozyme (HEWL) adsorption at a charged solid interface using Brownian Dynamics simulation. The protein is modeled at the atomistic level and the adsorption surface is represented by a planar array of positively charged sites. Adsorption reactions are simulated at neutral pH and at low and high salt(More)
Quantum and statistical mechanics have been used to determine energy profiles for the SN2 reaction of Cl- + CH3Cl in the gas phase, in aqueous solution, and in liquid DMF. The energy profile in the gas phase has the characteristic double-well form featuring unsymmetrical ion-dipole complexes as minima and a symmetrical transition state. Hydration causes the(More)
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