North Jersey Section
American Chemical Society

May 19, 2022 – NMR Topical Group Meeting

The North Jersey ACS NMR Topical Group is pleased to present its May meeting online, Thurs, May 19, 12:00 noon ET 

Featured Presentation

David A. Case

Seminar details:

Date: Thursday May 19th at 12:00 noon ET

Speaker: Prof. David A. Case
Department of Chemistry & Chemical Biology
Rutgers University

Title: “Connecting Chemical Shifts to Structure for Proteins and Nucleic Acids”

Flyer: [ 2022-05-19_NJACS_Dave-Case.pdf ]


An automated fragmentation quantum mechanics/molecular mechanics approach (AFNMR) has shown promising results in chemical shift calculations for biomolecules. Trends in chemical shift are stable with regards to change in density functional or basis sets, and the use of the small “pcSseg-0” basis, which was optimized for chemical shift prediction, opens the way to more extensive conformational averaging, which can often be necessary, even for fairly well-defined structures. There have also been recent advances in the use of machine learning approaches to develop empirical connections to structure. I will discuss prospects for using both types of calculations to gain insights into biomolecular structure and dynamics. 

Connection Information

This will be a virtual meeting hosted via Microsoft Teams.

The seminar is free of charge. No advance registration is required.

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