A. Slepoy

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Molecular dynamics and other molecular simulation methods rely on a potential energy function, based only on the relative coordinates of the atomic nuclei. Such a function, called a force field, approximately represents the electronic structure interactions of a condensed matter system. Developing such approximate functions and fitting their parameters(More)
We develop a Genetic Programming-based [1] methodology that enables discovery of novel functional forms for classical inter-atomic fields, used in molecular dynamics simulations. Unlike previous efforts in the field, that fit only the parameters to the fixed functional forms, we instead use a novel algorithm to search the space of many possible functional(More)
  • A. Slepoy, R.R.P. Singh, F. P'azm'andi, R.N. Kulkarni, D.L. Cox
  • 2001
We simulate a two-dimensional, lattice based, protein-level statistical mechanical model for prion diseases (e.g., Mad Cow disease) with concommitant prion protein misfolding and aggregation. Our simulations lead us to the hypothesis that the observed broad incubation time distribution in epidemiological data reflect fluctuation dominated growth seeded by a(More)
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