Free Energy Estimation Methods

The entropy and free energy of dynamical systems are fundamental quantities in statistical mechanics, with particular importance in drug discovery. Calculation of F(H,S) by computer simulation involves a tradeoff between efficiency and accuracy. This project seeks to benchmark the efficiency and accuracy of state-of-the-art methods for estimating free energies from simulations and determine the most accurate method for a given amount of simulation time.

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GPU-Accelerated Molecular Docking

GPU implementation of smina, a scoring and minimization program that supports custom scoring function development.

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About me

I am a second-year student in the Joint Carnegie Mellon/University of Pittsburgh PhD program in Computational Biology. I work with David Koes. My undergraduate degrees are in physics and English. In the past, I did research with Brian D'Urso. As part of that project, I programmed a microcontroller to function as a lock-in amplifier, signal generator, and oscilloscope. I previously drafted employment-based immigration petitions at May Law Group, worked with elementary students through Allegheny Children's Initiative, was a Crew Leader for Pittsburgh Summer Youth Employment Program via the SCA, and worked as an organist throughout the Altoona-Johnstown Diocese, among other things.

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