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OUR RESEARCH AREAS

Computational biochemistry and biophysics

• Atomistic or coarse grained classical molecular dynamics simulations
• Quantum chemistry (all-QM or QMMM approaches to enzyme mechanism)
• Continuum electrostatics, homology modeling, sequence alignments and evolutionary analysis

Modeling and simulation of mitochondrial respiratory complexes and replication machinery

• Modeling and simulation of electron transfer complexes I, III and IV, and ATP-synthase
• Modeling and simulation of mtDNA polymerase

Mechanistic insights into mitochondrial function or dysfunction

• State-of-the-art modeling and simulation strategies to understand how ROS generation and regulation occurs in mitochondria.