The overall goal of the Computational Therapeutics Core facility is to

  1. rationalize and provide insights to experimental data in molecular biology and,
  2. further make predictions on protein structures and dynamics to generate hypothesis for newer experiments to be done and
  3. design small molecule and biologics targeting proteins for therapeutic purposes. The applications performed with the help of experts in the facility, will be an intellectual resource to PIs in City of Hope and in Southern California to study protein and RNA structural dynamics, design small molecules or antibodies with specificity to target proteins, or design/optimize drug delivery systems such as nanomaterials.

Design of Therapeutic agents

  • Design of small molecules
  • Design of RNAs
  • Targeting protein-protein interaction
  • Design of nanomaterials for drug delivery


  • Redesign antibodies
  • Reengineering protein mutants for stability

Molecular modeling and data analysis

  • Understanding drug resistance - effects of protein mutations on signaling pathways.
  • Molecular modeling and computations to interpret experimental data.

Expertise of Core Members

Nagarajan Vaidehi, Ph.D., Professor of Molecular Immunology
Prof. Vaidehi has decades of experience in developing computational methods and applying them in solving biological problems. She has multiple collaborations with experimentalists in US and Europe and is the recipient of several NIH R01 grants.

Supriyo Bhattacharya, Ph.D., Staff Scientist
Dr. Bhattacharya has more than ten years of experience in developing and applying computational methods to biological problems. He has worked in several successful collaborations involving drug design, protein mutant design and engineering nanomaterials.

Hongzhi Li, Ph.D., Associate Research Professor
Dr. Li has more than ten years of experience in drug design and developing computational methods for drug discovery. He has worked on diverse scientific problems and actively collaborated with many COH faculty.

Adrien Larsen, M.S., Senior Research Associate
Mr. Larsen has extensive experience in developing computational methods, drug design and antibody engineering. He is an avid programmer with special expertise in software development.