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Date(s) - 15/05/2017
11:00 am - 12:00 pm

Studio Villa Bosch


Computer-aided Drug Discovery

The selective character of the binding and reactivity of key biological molecules is essential for life. Properly understood, such selectivity can be exploited in the design of drugs, novel antibodies or enzymes, sensors, or a host of other materials or devices. This talk will provide a brief overview of how computer simulations can be used quantitatively to interpret the selectivity of molecular behavior. Particular emphasis will be placed on proper accounting of the flexibility of the receptor in the design of ligands. The Relaxed Complex Scheme for sampling receptor conformations played a key role in the discovery of the first FDA-approved inhibitor of HIV integrase, and it has led to new antibiotic leads and other promising compounds. Accelerated Molecular Dynamics methods increase the power of such studies, and open the way to the discovery of ligands by direct simulation of their binding processes. Very recently, novel constant-pH molecular dynamics simulation methods have proven useful in the calculation of the pH-dependent free energy of binding of drug leads. The potential of new generations of computing hardware and methodology to dramatically transform this area of work will be emphasized. Images and animations related to this work can be found at the website http://mccammon.ucsd.edu/.


Curriculum vitae:

J. Andrew McCammon is a Distinguished Professor of Chemistry & Biochemistry and of Pharmacology at UCSD, and an Investigator in HHMI. After 16 years in Houston, he moved to UCSD in 1995.  In the 1980’s, he guided the establishment of computer-aided drug discovery in Agouron Pharmaceuticals (now Pfizer’s La Jolla Laboratories), contributing to the development of the HIV-1 protease inhibitor, nelfinavir (Viracept).  His group’s studies of HIV-1 integrase flexibility subsequently aided the discovery of raltegravir (Isentress) by Merck & Co. He is a Fellow of the American Academy of Arts and Sciences and a Member of the US National Academy of Sciences.



For registration please contact Benedicta Frech: benedicta.frech@h-its.org