Research Terms
Life Sciences Biochemistry Physical Sciences Chemistry
Research Interest Although experimental biochemical & biophysical measurements have been developed rapidly, understanding and designing complex biomolecular systems is still quite challenging. Computer simulation based on captured biopolymer structures (by X-ray, NMR etc.) can be an essential complementary technique to catalyze our exploration of microscopic world. Due to the complexity of biological systems in both length scale and time scale, biomolecular simulation need to be both functional and efficient; facing this challenge, my research interest targets the development and application of state-of-art multi-spectrum atomistic simulation techniques including QM/MM calculation, free energy simulation, conformation path simulation, motion analysis etc., to understand the hidden nature of complex biological phenomena. Specifically, my research program includes three directions: 1) first principle based protein and ligand design, 2) simulation study of multi-timescale biochemical & biophysical events, and 3) development of simulation techniques to describe complex systems and enhance efficiency of biomolecular simulations.
Free energy simulation algorithms are designed to solve problems in protein and drug design. This software is more accurate than any other method at predicting binding free energy changes upon the modifications of ligands to allow for more efficient, accurate, and reliable samples for pharmaceutical and bio-technology research.The proposed invention has demonstrated the ability to efficiently and accurately predict protein ligand interactions that have the potential to be effective drugs.
The fundamentals of this algorithm are based on physical principles, various conformations of trial small molecules, or proteins are docked into the target proteins. Then binding affinity changes (scoring) are evaluated on each obtained docking mode. The combination of these two centerpieces in structure based rational drug/protein design can facilitate the drug discovery and protein engineering processes dramatically.
This software has the potential to significantly reduce the time and cost of drug discovery by enabling unprecedented prediction accuracy within industry tractable computing resources and timescales.
This software will allow pharmaceutical and bio-technology companies to create new drugs and products with more efficiency and accuracy
