Dr. Yong Duan and The Regents of the University of California with PittPharmacy Associate Professor Junmei Wang, PhD are recipients of a grant from the NIH, National Institute of General Medical Sciences for their study; Amber force field consortium: a coherent biomedical simulation platform.
Wang and his research team will develop a polarizable molecular mechanical force field (pMMFF) and auxiliary toolkits for studying protein-ligand interactions. The pMMFF will enable more accurate simulations of biomolecular systems and facilitate us to understand how drug molecules regulate the functions of their protein targets at atomic level. Moreover, the developed pMMFF is expected to boost the successful rate of rational drug design significantly.
The University of Pittsburgh will be responsible for coordinating and guiding the subcontracted research project and conducting force field parameterization for the polarizable general Assisted Model Building with Energy Refinement Refinement (AMBER) force field. The University will also conduct most quantum mechanical calculations and develop the fast charge methods.
Dr. Yong Duan and The Regents of the University of California with PittPharmacy Associate Professor Junmei Wang, PhD are recipients of a grant from the NIH, National Institute of General Medical Sciences for their study; Amber force field consortium: a coherent biomedical simulation platform.
Wang and his research team will develop a polarizable molecular mechanical force field (pMMFF) and auxiliary toolkits for studying protein-ligand interactions. The pMMFF will enable more accurate simulations of biomolecular systems and facilitate us to understand how drug molecules regulate the functions of their protein targets at atomic level. Moreover, the developed pMMFF is expected to boost the successful rate of rational drug design significantly.
The University of Pittsburgh will be responsible for coordinating and guiding the subcontracted research project and conducting force field parameterization for the polarizable general Assisted Model Building with Energy Refinement Refinement (AMBER) force field. The University will also conduct most quantum mechanical calculations and develop the fast charge methods.
