Computational Molecular Biophysics
How can solar energy affect the structure and dynamics of a protein and improve the design of clean-energy fuel cells? What are the physical forces that make several macromolecules assemble, integrate and interact functionally in lipid bilayers? How can a small pharmaceutical molecule find its way to a molecular target and cure a disease?
These are some of the questions that Computational Biophysics seeks to answer. Computational Biophysics addresses the details of how molecules work, how they move, how molecules perform their functions in the cell and how these functions are linked to their dynamics. Computational Biophysics uses computers models, created on a variety of computing architectures, to understand and predict how the laws of physics and chemistry will drive the behavior of biomolecules and bioprocesses.
Computational biophysicists in the GST program have very diverse interests and backgrounds. While some computational biophysicists are primarily interested in the physics aspect of biomolecules and in theoretical developments, many other computational biophysicists are actively using these methods interacting on a daily basis with colleagues in experimental labs. Computational Biophysics is at the frontier of Computational Sciences, Physical Sciences and Life Sciences and provides a unique perspective on the functioning of living cells. GST computational biophysicists
have unique opportunities thanks to the availability of world-class computing and experimental resources at UT and ORNL.
GST Faculty list related to Computational Molecular Biophysics
| Picture | Name / Affiliation | Research Keywords |
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Shen, Tongye UTK |
Protein Post-translational Modifications. Biofuel & Biomass conversion. Structural Stability of Biomolecules and Assemblies. Computational and Theoretical Biology | tshen@utk.edu |
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Baudry, Jerome UTK / ORNL |
Molecular modeling, computational chemistry, molecular biophysics, computational biology, molecular dynamics, drug discovery, drug design, structure function relationships. | baudryjy@ornl.gov |
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Fridman, Tamah JICS-UTK / ORNL |
Modeling, algorithm, protein structure, kinetics, dynamics, mass spectrometry | fridmant@ornl.gov |
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Guo, Hong UTK |
Mechanisms of enzyme-catalyzed reactions, inhibitor binding processes by use of state-of-the art computational approaches | hguo1@utk.edu |
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Smith, Jeremy ORNL |
Modeling and simulation of biomolecules; High-performance computer simulations of biologically relevant systems; Neutron scattering in biology; Structure-function relationship of macromolecules; Bioenergetics | smithjc@ornl.gov |
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Agarwal, Pratul ORNL |
Role of Cyclophilins in Retrovirial Infection, Understanding the interconnection between protein structure-dynamics-function, Characterizing biomolecular dynamics with neutron scattering, Molecular dynamics on heterogeneous architectures (including GPUs), Application driven Fault-tolerance on Extreme-scale Architectures, Open Source Software for Scientific computations | agarwalpk@ornl.gov |