Browsing Computer Science Senior Integrated Projects by Author "Barth, Eric J., 1964-"

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Computing Activation Energies of Flexible Biomolecules in Generalized Born Continuum Solvent Environments

Kemple, Andrew S. (2004)

This paper examines the activation energies of a flexible molecule in polar and nonpolar solvent environments. These solvation effects were studied using the generalized Born model of solvation developed for CHARMM ...
Mathematical Models of Molecular Transitions

Einspahr, John (2002)

During our summer of research, we attempted to enhance the mathematical modeling of the transition between conformational structures of molecules. We began our attempt by learning the general features of the mathematical ...