Dr. Moore's 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 Moore is 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.
Moore's current research focuses on the molecular dynamics simulation of lipid bilayers, membrane proteins, ion channels, and the spectroscopy of molecular liquids. His group uses simulation and collaborations with experimentalists to interrogate the structure, dynamics, and interactions of these chemically and biologically complex problems. Currently, he is investigating coarse grain models of lipid bilayers and proteins. These models have recently been shown to be surprisingly robust.
Moore's research also includes the development and application of new computer modeling techniques. For example, he continues to develop our state-of-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.