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Biography

Dr. Yuan Hu is a research scientist in Merck & Co., Inc at Kenilworth, New Jersey, USA. He received his Ph.D. in Computational Chemistry from University of Delaware mentored by Professor Sandeep Patel. Dr. Yuan Hu has a broad set skills of structure-based and ligand-based drug design including virtual screening, docking, molecular dynamics simulation, free energy calculations, QSAR. He has deep understandings of computational modeling techniques in hypothesis-driven drug discovery and practical experience in creation and application of informatics and modeling tools to advance drug discovery and development processes. He has expertise in free energy calculations, such as FEP/TI, MMGBSA/MMPBSA, LIE, alanine/residue scanning, expertise in building workflows to automate the challenging modeling work, expertise in working with small molecule, peptide and biologics drug design. He has been working on protein-ligand binding affinity prediction, peptide passive permeation prediction, HDX spectrum prediction, D3R blinded prediction challenge of ligand poses and ranking on pharmaceutical data sets. Additionally, he has a master degree in organic chemistry, and a solid publication record with hands on experience in organic synthesis and catalysis including transition metal catalyzed reactions.

Research Interest

Computational Chemistry; Molecular Dynamics; Structure-Based Drug Design; Ligand-Based Drug Design; Virtual Screening; Protein-Ligand Binding; Pose Prediction; Docking; Free Energy Calculation; Workflow Development; Cell-Penetrating Peptide; Biologics; Antibody; HDX; Membrane Permeation; Membrane Biophysics.

Publications

Tissue Donation after Withdrawal of Life-Sustaining Treatment as an Advanced Care Plan is One of the Options in End-of-Life Care