Suman BhaumikUniversity of Minnesota Twin Cities | UMN · Department of Chemistry
Suman Bhaumik
Graduate Student University of Minnesota
About
7
Publications
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99
Citations
Citations since 2017
Introduction
Suman currently works on theoretical and computational chemistry
Publications
Publications (7)
The photoinduced ring-opening reaction of 1,3-cyclohexadiene to produce 1,3,5-hexatriene is a classic electrocyclic reaction and is also a prototype for many reactions of biological and synthetic importance. Here, we simulate the ultrafast nonadiabatic dynamics of the reaction in the manifold of the three lowest valence electronic states by using e...
The importance of conventional non‐covalent interactions such as hydrogen bond (H‐bond) and halogen bond (X‐bond) in structure and function of biological molecules are well established while carbon bond (C‐bond), yet another non‐covalent interaction is to be recognized. In proteins, the occurrences and importance of carbon bonds (C‐bonds), the high...
The importance of conventional non‐covalent interactions such as hydrogen bond (H‐bond) and halogen bond (X‐bond) in structure and function of biological molecules are well established while carbon bond (C‐bond), yet another non‐covalent interaction is to be recognized. In proteins, the occurrences and importance of carbon bonds (C‐bonds), the high...
Questions
Questions (3)
I am not getting the desired from STRIDE analysis. Also I am observing CHARMM forcefield uses the MET parameters for MSE. Will there be no problem as the polarizability of Se is different from S ?
Is it completely based on bond strength or there are other criterias? How much weight should be given to each?
Can lattice energy calculations provide proper quantification of weak interactions?
Projects
Projects (3)
