Structures and Quantum Effects of Short Hydrogen Bonds in Proteins скачать в хорошем качестве

Structures and Quantum Effects of Short Hydrogen Bonds in Proteins

Lennard-Jones Centre discussion group seminar by Prof. Lu Wang from Rutgers University. Short hydrogen bonds, which have the heteroatom distances below 2.7 Å, occur extensively in small organic molecules and biological macromolecules. The talk describes a recently conducted statistical analysis of the Protein Data Bank to elucidate the structural and chemical features of short hydrogen bonds and associated machine learning models to predict their occurrence in proteins. From electronic structure calculations, it is shown that these compact structures exhibit considerable quantum mechanical characters and share common features in their proton potential energy surfaces. Further first principles simulations on a set of model molecules mimic these biological short hydrogen bonds and reveal 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 bonds in biological systems. The seminar was held on 6th March 2023. 🖥️ Check out our websites: https://linktr.ee/cumaterials