BMSE Seminar: "Understanding and designing cyclic peptides"


Seminar: Prof. Yu-Shan Lib, Tufts, Chemistry, Host: Joan-Emma Shea

Date and Location

Wednesday May 17, 2017 11:00am to 12:00pm
Elings 1601


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