Ursula Keller wins “Swiss Nobel” Marcel Benoist Prize
Farewell: the NCCR MUST ended 
MUST2022 Conference
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New FAST-Fellow Uwe Thumm at ETH
International Day of Women and Girls in Science
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EU XFEL Young Scientist Award for Camila Bacellar,
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Nobel Prize in Chemistry awarded to RESOLV Member Benjamin List
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Unusual keynote talk at an international scientific conference
NCCR MUST at Scientifica 2021Dr. Padmabati Mondal, Meuwly Group, Uni Basel
Postdoc
Research: In my postdoctoral research I am working on the modelling of a spectroscopic probe for protein. Lysozyme is a protein found in most bodily secretion and works as antibacterial agent. Being in the spectral window of proteins and peptides, nitrile groups have been extensively studied theoretically and experimentally as infrared spectroscopic probe for proteins. Benzene in the active site of a specific mutant(s) of T4 phase lysozyme was found to stabilize the enzyme. Combining benzene and nitrile group, herein, we focus on the modelling of benzonitrile as an infrared spectroscopic probe in T4 phase lysozyme using electronic structure calculations and classical molecular dynamics simulations with the aim of speeding up the protein-ligand interactions. Different models of CN bond and electrostatics are explored to find the best one. Considering the benzonitrile in water as reference, the vibrational stark shift, intensity changes, time scale of spectral diffusion of benzonitrile in the active site of native/mutants of T4 lysozyme are calculated and compared to investigate the effect of protein-ligand interactions (especially the electrostatics) on the 1D/2D IR spectra of the benzonitrile probe.
CV Padmabati Mondal
More information
Postdoc
Research: In my postdoctoral research I am working on the modelling of a spectroscopic probe for protein. Lysozyme is a protein found in most bodily secretion and works as antibacterial agent. Being in the spectral window of proteins and peptides, nitrile groups have been extensively studied theoretically and experimentally as infrared spectroscopic probe for proteins. Benzene in the active site of a specific mutant(s) of T4 phase lysozyme was found to stabilize the enzyme. Combining benzene and nitrile group, herein, we focus on the modelling of benzonitrile as an infrared spectroscopic probe in T4 phase lysozyme using electronic structure calculations and classical molecular dynamics simulations with the aim of speeding up the protein-ligand interactions. Different models of CN bond and electrostatics are explored to find the best one. Considering the benzonitrile in water as reference, the vibrational stark shift, intensity changes, time scale of spectral diffusion of benzonitrile in the active site of native/mutants of T4 lysozyme are calculated and compared to investigate the effect of protein-ligand interactions (especially the electrostatics) on the 1D/2D IR spectra of the benzonitrile probe.
CV Padmabati MondalMore information
