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Preston Moore is an Associate Professor at the University of the Sciences in Philadelphia. His 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 he is pursuing are united by a common theme: unravelling the structure, dynamics, and thermodynamics of complex chemical systems such as proteins, molecular liquids, and lipid bilayers.
His current research focus is on the molecular dynamics simulation of lipid bilayers, membrane proteins such as ion channels and the spectroscopy of molecular liquids. He uses simulation and collaborations with experimentalists, to interrogate the structure, dynamics and interactions of these chemically and biologically complex problems. Some of the projects he is currently working on include:
* the nicotinic acetylcholine receptor,
* the potassium ion channel,
* interfacial systems, such as lipid bilayers
* protein - lipid interactions.
Prof. Moore's research also includes the development and application of new techniques. He is continuously developing and improving his group's state-of-the-art parallel molecular dynamics code. This code takes full advantage of recent algorithmic developments and new parallel computer technology, and allows for ever larger and more complex systems to be investigated.
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Molecular dynamics simulations of oligomeric ion channels within lipid bilayers
Preston B. Moore, Department of Chemistry & Biochemistry, University of the Sciences in Philadelphia, 600 S. 43rd St., Philadelphia, PA 19104, USA
Membranes and their embedded ion channels play a crucial role in numerous cell processes such as: signaling, energy conversion, and ion conductance. Currently, however, spatial (millimeter) and temporal (microsecond) regions are difficult to determine experimentally or with conventional computational methodologies, which are essential for membrane and ion channel function. A detailed description and understanding of ion channels and their interactions with membranes are critical for the rational design of antimicrobials, antiviral, pharmaceuticals and therapeutics which interact with ion channels. Recently we have expended considerable effort developing a novel coarse grain (CG) model for lipid membranes to investigate mesoscale spatial and temporal phenomena.
Molecular dynamics simulations of a coarse grain model of oligomeric ion channels embedded within a lipid bilayer will be presented. A brief background and strategies of coarse grain and mesoscale methods will also be presented. These coarse grain models are robust and fast enough to show insertion and assembly of homo-oligomeric ion channels. Results of assembly of oligomeric ion channels from 3 to 6 oligomers will be discussed, along with the shortcomings and successes of these simulations.
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