Chemistry & Biochemistry
University of the Sciences
United States of America
"My research focuses on the development and use of condensed phase, molecular simulation methods to investigate chemical problems. An understanding of the fundamental physical laws governing the interactions between atoms and molecules can be used to describe complex biological systems. The ideas I am pursuing are united by a common theme: unraveling the structure, dynamics, and thermodynamics of complex chemical systems such as proteins, molecular liquids, and lipid bilayers. Great success has been achieved using molecular mechanics to describe the behavior and structure of biological molecules, and ever-increasing computational power allows for larger and more complex systems to be investigated. Theoretical chemistry, chemical physics, and computational chemistry, as applied to model biological systems, are a powerful combination for a research program addressing interesting and timely questions in biology and chemistry. My current research focuses on the molecular dynamics simulation of lipid bilayers, membrane proteins, ion channels, and the spectroscopy of molecular liquids. My group uses simulation and collaborations with experimentalists to interrogate the structure, dynamics, and interactions of these chemically and biologically complex problems. Currently, I am investigating coarse grain models of lipid bilayers and proteins. These models have recently been shown to be surprisingly robust. My research also includes the development and application of new computer modeling techniques. For example, we continue to develop our stateof-the-art, parallel molecular dynamics code. This code takes full advantage of recent algorithmic developments and new parallel computer technology, which allows us to investigate ever larger and more complex systems."
The development and use of condensed phase, molecular simulation methods to investigate chemical problems. Simulating molecular dynamics of lipid bilayers, membrane proteins, ion channels, and the spectroscopy of molecular liquids.
Pantano DA, Moore PB, Klein ML, Discher DE. Raft registration across bilayers in a molecularly detailed model. Soft Matter. 2011;7(18):8182-91.
Green AJ, Perry A, Moore PB, Space B. A theoretical study of the sum frequency vibrational spectroscopy of the carbon tetrachloride/water interface. Journal of Physics: Condensed Matter. 2012 Mar 6;24(12):124108.
Chiu CC, DeVane RH, Klein ML, Shinoda W, Moore PB, Nielsen SO. Effect of carboxylation on carbon nanotube aqueous dispersibility: A predictive coarse-grained molecular dynamics approach. The Journal of Physical Chemistry C. 2012 Oct 23;116(43):23102-6.