Structural Systems Pharmacology

My research works have centered on Molecular Recognition in Biological Systems by harnessing computational and theoretical approaches. To that end, I have been pursuing to make research achievements based on expertise on multi-scale computational modeling approaches, ranging from atomistic simulation and molecular docking to high throughput virtual screening and proteomic scale structural analysis. How molecular recognition can be quantified and optimized is the most important issue in drug discovery field. Computer Aided Drug Design (CADD) is a specialized field that uses computational methods to speed up the drug development process. The ultimate aim of my research is to develop an advanced computational platform for “interactome” study in the context of the three dimensional structures of biomolecules to obtain fundamental understanding of the molecular mechanisms of human diseases and to apply it to rational CADD.
>> My research interests


Hui Sun Lee
Research Scientist
Department of Biological Sciences
Lehigh University

ContacT information

Iacocca Hall
111 Research Drive, C011
Bethlehem, PA 18015
Office phone: (610) 758-6333
E-mail :

Recent publications

Glycan Reader is Improved to Recognize Most Sugar Types and Chemical Modifications in the Protein Data Bank.
S-J. Park, J. Lee, D. S. Patel, H. Ma, H. S. Lee, S. Jo, and W. Im, Bioinformatics (in press)

Transmembrane Motions of PglB Induced by LLO are Coupled with EL5 Loop Conformational Changes Necessary for OST Activity.
H. S. Lee and W. Im, Glycobiology (in press)

CHARMM-GUI Ligand Reader and Modeler for CHARMM Force Field Generation of Small Molecules.
S. Kim, J. Lee, S. Jo, C. L. Brooks III, H. S. Lee, and W. Im, J. Comput. Chem (in press)

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