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SUMMARY:Structures and Quantum Effects of Short Hydrogen Bonds in Proteins
  - Prof. Lu Wang\, Department of Chemistry and Chemical Biology\, Rutgers 
 University
DTSTART:20230306T140000Z
DTEND:20230306T143000Z
UID:TALK196771@talks.cam.ac.uk
CONTACT:Dr Venkat Kapil
DESCRIPTION:Short hydrogen bonds\, which have the heteroatom distances bel
 ow  2.7  Å\, occur extensively in small organic molecules and biological 
 macromolecules. We have recently conducted  a statistical analysis of the 
  Protein  Data  Bank to elucidate the  structural and chemical features of
  short hydrogen bonds and developed machine learning models to predict the
 ir occurrence in proteins. From electronic structure calculations\, we sho
 w that these compact structures exhibit considerable quantum mechanical ch
 aracters and share common features in their proton potential energy surfac
 es. We have further carried out first principles simulations on a set of m
 odel molecules that mimic these biological short hydrogen bonds and reveal
 ed how electronic and nuclear quantum effects promote the sharing of the p
 roton in the hydrogen bonds and lead to distinctive 1H NMR chemical shifts
 . These findings will facilitate the investigation of the structure and fu
 nctional roles of short hydrogen bonds in biological systems.
LOCATION:Zoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHpt
 UXlRSkppQT09
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