Speaker
Seminar: Prof. Yu-Shan Lib, Tufts, Chemistry, Host: Joan-Emma SheaDate and Location
Wednesday May 17, 2017 11:00am to 12:00pmAbstract
Abstract: Cyclic peptides (CPs) are highly sought after for several unique applications.
For example, CPs can target protein surfaces with high affinity and selectivity, thereby
inhibiting specific protein–protein interactions that cannot be easily targeted with other
molecules. New inhibitors will enable mechanistic studies to dissect the functions of
individual protein–protein interactions in the complicated cellular interactome. However,
robust application of this fundamentally interesting class of molecules for these and
other purposes is limited by our poor capacity to predict CP structures and the resulting
inability to rationally design functional CPs. In this talk, we describe an efficient
enhanced sampling method to simulate CPs, using which we aim to fill the knowledge
gap of CP sequence–structure relationships, and enable rational design of CPs with
desired structures. 1,2