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Section October 21, 2008

6th Annual MACCs Meeting

This meeting is co-sponsored with the Middle Atlantic Computational Chemists Group

Speaker:
Proposed Titles

6th Annual Joint Meeting of Trenton Section of the American Chemical Society with Middle Atlantic Computational Chemists

Title

Combination of Amide Hydrogen/Deuterium-Exchange Mass Spectrometry and Computational Chemistry: Applications to Study Protein Dynamics, Protein-Ligand Interactions, and Protein-Protein Interactions

Speakers

Yoshitomo Hamuro, Director of Analysis

Deepangi Pandit, Research Scientist

Affiliation

ExSAR Corporation, 11 Deer Park Drive, Suite 103, Monmouth Junction, NJ

Time and Location

Tuesday, October 21 at 6.00 pm

Rider University

2083 Lawrenceville Road

Lawrenceville, NJ 08648-3001

Directions: http://www.rider.edu/139_1306.htm#car

Reservations

Dinner is at 6:00 pm. Lecture Immediately following dinner. The lecture is free and open to the public. Reservations are required for dinner and usually must be made by Noon the Day Before the meeting. Early Reservations Appreciated! Exceptions will be noted in the meeting notice. Cancellation deadline is also Noon the Day Before. Contact Prof. Bruce at bburnham@rider.edu (phone: 609-896-5207) or contact Bill McCarroll at mccarroll@rider.edu.Pizza Dinner - $5.00 payable at the meeting Please note that no shows will be billed for dinner so please cancel reservations if you cannot attend.

Abstract

Amide hydrogen/deuterium exchange coupled with mass spectrometry (H/D-Ex) is an increasingly popular technique to study protein structure/dynamics, protein-ligand interaction, and protein-protein interaction. Upon incubated in a deuterated buffer, a backbone amide hydrogen of a protein exchanges with bulk deuterium at the rate depending on its physico-chemical environment. The deuterated protein is proteolyzed and the deuteration level of each digested fragment is determined by liquid chromatography-mass spectrometry (LC-MS). Protein molecular dynamic simulation (MDS) and protein-ligand / protein-protein docking are an essential tool in biochemistry / biophysics and drug discovery. Our attempt to combine H/D-Ex data and computational techniques will be discussed.