Exploring the 2D-IR repertoire of the –SCN label to study site-resolved dynamics and solvation in the calcium sensor protein calmodulin

2020 ◽  
Vol 22 (10) ◽  
pp. 5463-5475 ◽  
Author(s):  
Julian M. Schmidt-Engler ◽  
Rene Zangl ◽  
Patrick Guldan ◽  
Nina Morgner ◽  
Jens Bredenbeck
Keyword(s):  
Ir Spectroscopy ◽  
Calcium Uptake ◽  
Calcium Sensor ◽  
Ligand Interaction ◽  
Local Dynamics ◽  
2D Ir ◽  
Sensor Protein ◽  
Protein Ligand Interaction

2D-IR spectroscopy of site-specifically incorporated –SCN labels in the calcium sensor protein calmodulin reveals local dynamics and solvation as they change upon calcium uptake and protein–ligand interaction.

Local dynamics of the photo-switchable protein PYP in ground and signalling state probed by 2D-IR spectroscopy of –SCN labels

2020 ◽  
Vol 22 (40) ◽  
pp. 22963-22972
Author(s):  
Julian M. Schmidt-Engler ◽  
Larissa Blankenburg ◽  
Rene Zangl ◽  
Jan Hoffmann ◽  
Nina Morgner ◽  
...  
Keyword(s):  
Ir Spectroscopy ◽  
Structural Rearrangements ◽  
Dark State ◽  
Local Dynamics ◽  
2D Ir ◽  
Protein Label

We employ 2D-IR spectroscopy of the protein label –SCN to describe the local dynamics in the photo-switchable protein PYP in its dark state (pG) and after photoactivation, concomitant with vast structural rearrangements, in its signalling state (pB).

scholarly journals Two Rules on the Protein-Ligand Interaction

2008 ◽  
Author(s):  
Xiaodong Pang ◽  
Linxiang Zhou ◽  
Lily Zhang ◽  
Lina Xu ◽  
Xinyi Zhang
Keyword(s):  
Ligand Interaction ◽  
Protein Ligand Interaction

scholarly journals Needles in a haystack: H-bonding in an optogenetic protein observed with isotope labeling and 2D-IR spectroscopy

2021 ◽  
Author(s):  
Jeannette Ruf ◽  
Peter Hamm ◽  
David Buhrke
Keyword(s):  
Ir Spectroscopy ◽  
Isotope Labeling ◽  
Vibrational Modes ◽  
2D Ir

Two vibrational modes in a cyanobacterial protein were isolated with isotope labeling and studied with 2D-IR spectroscopy.

scholarly journals Protein-ligand free energies of binding from full-protein DFT calculations: convergence and choice of exchange-correlation functional

2021 ◽  
Author(s):  
Lennart Gundelach ◽  
Christofer S Tautermann ◽  
Thomas Fox ◽  
Chris-Kriton Skylaris
Keyword(s):  
Drug Discovery ◽  
Ligand Binding ◽  
Dft Calculations ◽  
Quantum Mechanical ◽  
Free Energies ◽  
Ligand Interaction ◽  
Exchange Correlation ◽  
Ligand Free ◽  
Protein Ligand Interaction ◽  
Binding Free Energies

The accurate prediction of protein-ligand binding free energies with tractable computational methods has the potential to revolutionize drug discovery. Modeling the protein-ligand interaction at a quantum mechanical level, instead of...

scholarly journals Transparent window 2D IR spectroscopy of proteins

2021 ◽  
Vol 155 (4) ◽  
pp. 040903
Author(s):  
Megan C. Thielges
Keyword(s):  
Ir Spectroscopy ◽  
2D Ir

scholarly journals Structure Changes of a Membrane Polypeptide under an Applied Voltage Observed with Surface-Enhanced 2D IR Spectroscopy

2021 ◽  
Vol 12 (7) ◽  
pp. 1786-1792
Author(s):  
Erin R. Birdsall ◽  
Megan K. Petti ◽  
Vivek Saraswat ◽  
Joshua S. Ostrander ◽  
Michael S. Arnold ◽  
...  
Keyword(s):  
Ir Spectroscopy ◽  
Applied Voltage ◽  
2D Ir ◽  
Structure Changes ◽  
Surface Enhanced

scholarly journals Fragment-centric topographic mapping method guides the understanding of ABCG2-inhibitor interactions

RSC Advances ◽  
2019 ◽  
Vol 9 (14) ◽  
pp. 7757-7766 ◽  
Author(s):  
Yao Wu ◽  
Xin-Ying Gao ◽  
Xin-Hui Chen ◽  
Shao-Long Zhang ◽  
Wen-Juan Wang ◽  
...  
Keyword(s):  
Mapping Method ◽  
Topographic Mapping ◽  
Ligand Interaction ◽  
Mapping Tool ◽  
Protein Ligand Interaction ◽  
Insight Into ◽  
Computational Strategy

Our study gains insight into the development of novel specific ABCG2 inhibitors, and develops a comprehensive computational strategy to understand protein ligand interaction with the help of AlphaSpace, a fragment-centric topographic mapping tool.

Hippocampal expression of the calcium sensor protein visinin-like protein-1 in schizophrenia

Neuroreport ◽  
2002 ◽  
Vol 13 (4) ◽  
pp. 393-396 ◽  
Author(s):  
Hans-Gert Bernstein ◽  
Karl-Heinz Braunewell ◽  
Christina Spilker ◽  
Peter Danos ◽  
Bruno Baumann ◽  
...  
Keyword(s):  
Calcium Sensor ◽  
Sensor Protein
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