College of Liberal Arts & Sciences

Accelerated Molecular Simulations and Computer-Aided Drug Design

Tuesday, November 5, 2019

Title:            Accelerated Molecular Simulations and Computer-Aided Drug Design
Time:           11:00 a.m.
Location:    Room 202 MRB
Presenter:   Yinglong Miao (Assistant Professor, Center for Computational Biology and Department of Molecular Biosciences, The University of Kansas, Lawrence, Kansas)

Remarkable advances of supercomputing are transforming computational chemistry and biology in studies of molecules to cells. However, large gaps remain between the time scales of supercomputer simulations (typically microseconds) and those of biological processes (milliseconds or even longer). To bridge these gaps, our research is focused on the development of novel theoretical and computational methods, notably Gaussian accelerated molecular dynamics (GaMD), which accelerate modern computer simulations by orders of magnitude. We apply these methods in advanced modeling of biomolecules and cellular signaling pathways. Systems of our interest include protein folding, ligand binding, ion channel signaling, protein-membrane interactions, and protein-protein/nucleic acid interactions. In collaboration with leading experimental groups, we combine complementary simulations and experiments on in-depth studies and computer-aided drug design of functionally important biomolecules, including G-protein-coupled receptors (GPCRs) that serve as targets of ~1/3 of currently marketed drugs, γ-secretase (a key membrane-embedded protease implicated in Alzheimer’s diseases), and cancer-associated Musashi RNA-binding proteins.



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