Dr. Yuan Hu is Research Associate Scientist in Merck & Co. at Kenilworth, New Jersey. Currently, he is working on free energy workflow development to increase the efficiency and accuracy of protein-ligand affinity prediction in drug discovery at Merck through employing various free energy calculation techniques, such as MMGBSA, MMPBSA, LIE, FEP, TI, Lambda-Dynamics, and so on. He received his Ph.D. in Computational Chemistry from University of Delaware with Professor Sandeep Patel. The main focus of his Ph.D. research was to use state-of-the-art all-atomic and coarse-grained molecular dynamics simulation methods, in particular, free energy calculation methods to explore the mechanisms and thermodynamics of cellular association/binding and uptake of cell penetrating peptides into model biological membranes, a challenging problem which continues to attract significant attention. Additionally, he has a M.S. Degree in Organic Chemistry. He has hands-on experience in the design and synthesis of bioactive molecules, ligand-host ion probes and organometallic catalysts.

Computational Chemistry; Molecular Dynamics; Structure-Based Drug Design; Protein-Ligand Binding; Free Energy Calculation; Workflow Development; Cell-Penetrating Peptide; Biologics; Membrane Permeation; Membrane Biophysics.