BEGIN:VCALENDAR VERSION:2.0 PRODID:-//jEvents 2.0 for Joomla//EN CALSCALE:GREGORIAN METHOD:PUBLISH BEGIN:VEVENT UID:8fac660a829a06771c44c0c13a36e897 CATEGORIES:Colloquium CREATED:20210826T162621 SUMMARY:Professor Lu Wang, Rutgers University DESCRIPTION:
“Modeling the Quantum Effects and Vibrational Spectroscopy of Biomolecules”
Short hydrogen bonds, which have the heteroatom d istances below 2.7 Å, occur extensively in organic small molecules and biol ogical macromolecules. In the first part of the talk, I will discuss the st ructural and chemical features of short hydrogen bonds from our recent stat istical analysis of the Protein Data Bank. From electronic structure calcul ations, we show that short hydrogen bonds in proteins exhibit considerable quantum mechanical characters and share common features in their proton pot ential energy surfaces. We have further carried out first principles simula tions on a set of model molecules that mimic these biological short hydroge n bonds and elucidated how electronic and nuclear quantum effects promote t he sharing of the proton in the hydrogen bonds and lead to distinctive 1H N MR chemical shifts. These findings will facilitate the investigation of the structure and functional roles of short hydrogen bonds in biological systems.
Linear and non-linear vibration al spectroscopy provides a powerful tool to probe the structure and conform ational dynamics of nucleic acids. In the second part of my talk, I will de scribe our recent progress on the modeling of vibrational spectra of nuclei c acids. We have developed vibrational frequency maps and coupling models t hat allow one to calculate the vibrational Hamiltonian, and thus the vibrat ional spectra, of nucleic acids in the base carbonyl stretch region directl y from MD simulations. Using a set of nucleobase derivatives and oligonucle otides, I will show that the predicted IR spectra in the 1600 – 1800 cm-1 r egion are in quantitative agreement with the experiment measurements. Our t heoretical methods effectively connect MD simulations and spectroscopy expe riments, which will provide molecular-level insight into the origin of the observed vibrational spectra of nucleic acids.
Hosted by Professor Sa gar Khare
For Zoom meeting information, please contact Loretta Lupo @
“Modeling the Quantum Effects and Vibrational Spectroscopy o f Biomolecules”
Short hydrogen bonds, wh ich have the heteroatom distances below 2.7 Å, occur extensively in organic small molecules and biological macromolecules. In the first part of the ta lk, I will discuss the structural and chemical features of short hydrogen b onds from our recent statistical analysis of the Protein Data Bank. From el ectronic structure calculations, we show that short hydrogen bonds in prote ins exhibit considerable quantum mechanical characters and share common fea tures in their proton potential energy surfaces. We have further carried ou t first principles simulations on a set of model molecules that mimic these biological short hydrogen bonds and elucidated how electronic and nuclear quantum effects promote the sharing of the proton in the hydrogen bonds and lead to distinctive 1H NMR chemical shifts. These findings will facilitate the investigation of the structure and functional roles of short hydrogen& nbsp;bonds in biological systems.
Linear and non-linear vibrational spectroscopy provides a powerful tool to probe the structure and conformational dynamics of nucleic acids. In the second p art of my talk, I will describe our recent progress on the modeling of vibr ational spectra of nucleic acids. We have developed vibrational frequency m aps and coupling models that allow one to calculate the vibrational Hamilto nian, and thus the vibrational spectra, of nucleic acids in the base carbon yl stretch region directly from MD simulations. Using a set of nucleobase d erivatives and oligonucleotides, I will show that the predicted IR spectra in the 1600 – 1800 cm-1 region are in quantitative agreement with the exper iment measurements. Our theoretical methods effectively connect MD simulati ons and spectroscopy experiments, which will provide molecular-level insigh t into the origin of the observed vibrational spectra of nucleic acids.
Hosted by Professor Sagar Khare
For Zoom meeting information, plea
se contact Loretta Lupo @