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Stephen LuCore

Mentor: Michael J. Schnieders, DSc

Year Entered Into Program: 2014

PhD Institution:

Affiliations

  • Biomedical Engineering | Biochemistry

Research Description

There exist dozens of software packages, web servers, and other computational tools devoted to target prediction, hit discovery, and lead optimization; companies around the world are working to automate and parameterize every facet of the pharmaceutical pipeline.Yet the field of computer-aided drug design is still a ripe target for new developments in bioengineering and pharmacology.The pharmaceutical industry standard for computational chemistry is still heavily reliant on QSAR relationships and pairwise-additive potential functions, resulting in models that incompletely describe some common molecular phenomena.The focus of my graduate work is to address these problems by designing and applying new search strategies and algorithms to assist chemists, biologists, and pharmacologists in their study of protein/small-molecule properties and interactions.By engineering these approaches in the context of a many-body potential function and self-consistent multipole fields, I expect to offer a level of accuracy approaching that of high-throughput experimental screens, thus enabling in silico simulation to play a more central role in drug development.

Awards

  • Fellowship appointment on the Pharmacological Sciences Training Program (NIH T32 GM067795), University of Iowa, 2015-2016
  • Institutional support on the Pharmacological Sciences Training Program (NIH T32 GM067795), University of Iowa, 2014-2015
  • President's List, University of Iowa, 2013

Publications

  1. LuCore SD, Litman JM, Powers, KT, Gao S, Lynn AM, Tollefson WT, Fenn TD, Washington MT, Schnieders MJ.:  Dead-End Elimination with a Polarizable Force Field Repacks PCNA Structures. Biophys J. 109(4):816-26, 2015.  PMCID: PMC4547145

Research