Bio
Dr. Van Ngo is a computational biophysicist. He serves as a liaison for life science projects at Oak Ridge Leadership Computing Facility (OLCF), ORNL. His duties are to engage with scientific communities (e.g., computational biophysics and biochemistry) to make the best uses of the OLCF computing resources. For example, Van has engaged with many investigators around the world and in the US to apply for Director's Discretion computing times (called DD proposal), which enable researchers to benchmark their computational approaches, find bug fixes, improve their codes' scaling and performance, and prepare proposals for ALCC and INCITE projects with much larger computing hours at OLCF.
His research topics include, but not limited to, ion channels, Ras-related cancer, drug design, molecular dynamics simulations, free-energy calculations, non-equilibrium/enhanced sampling, force field developments, Markov State Modeling and machine learning/artificial intelligence applied to life sciences.
One of Van’s research goals is to find clinically efficient noncovalent drugs for targeting mutant Rat sarcoma (Ras) proteins, which are a main cause of 30% of all cancers. He aims to build an all-atom model of an entire signaling network regulated by Ras with proteins from experiments and/or predicted from AlphaFold/RosettaFold, and refined with molecular dynamics simulations. The research of complex biological processes has encountered many challenges that remain standing in the characterizations of spatial-temporal properties of complex protein networks at both atomic details and microscopic scales.
Van earned PhD in Physics and Master in Computer Science specialized in High Performance Parallel Computing & Simulations from University of Southern California. After PhD, he held two postdoctoral fellowships awarded by Alberta Innovates-Health Solutions (2015-2017) and Canadian Institutes of Health Research (2016-2018) for heart-disease research at University of Calgary in Canada. He was awarded Ed McCauley Postdoctoral Award for Excellent Research in 2016. In 2018, he joined Los Alamos National Laboratory for Director’s postdoctoral fellowship to study Ras-related cancer and develop advanced sampling algorithms using non-equilibrium theories and machine learning/artificial intelligent frameworks. He has published many peer-reviewed papers in method developments including QM/MM deMon2k/CHARMM interface, free-energy calculations, non-equilibrium sampling, and Drude polarizable force-field, and disease-related research including drug designs, arrhythmias and Ras-related cancer. He is an expert in Markov State Modeling and molecular dynamics simulations to reveal kinetics and molecular mechanisms of many proteins and biological processes.
Highlights
How do KRas proteins dimerize? A blog post on Biophysical Society (BPS) about a recent study of KRas dimer
How does VDAC1 function in mitochondria? We proposed a mechanism of coupling between charged residues and channel pore of VDAC1, which is modulated by a key residue K12