Intramolecular Proton Transfer of Glycine in Aqueous Solution Using Quantum Mechanics−Molecular Mechanics Simulations

1998 ◽  
Vol 102 (45) ◽  
pp. 8673-8678 ◽  
Author(s):  
Iñaki Tuñón ◽  
Estanislao Silla ◽  
Claude Millot ◽  
Marilia T. C. Martins-Costa ◽  
Manuel F. Ruiz-López
Keyword(s):  
Aqueous Solution ◽  
Quantum Mechanics ◽  
Proton Transfer ◽  
Molecular Mechanics ◽  
Intramolecular Proton Transfer

A water soluble ESIPT-based fluorescent chemodosimeter for the ratiometric detection of palladium ions in aqueous solution and its application in live-cell imaging

2018 ◽  
Vol 42 (19) ◽  
pp. 15587-15592 ◽  
Author(s):  
Jing Huang ◽  
Yu Ding ◽  
Hongyu Fu ◽  
Bo Chen ◽  
Yifeng Han
Keyword(s):  
Aqueous Solution ◽  
Excited State ◽  
Proton Transfer ◽  
Live Cell Imaging ◽  
Cell Imaging ◽  
Intramolecular Proton Transfer ◽  
Live Cell ◽  
Water Soluble ◽  
Ratiometric Detection ◽  
Fluorescent Chemodosimeter

A new Excited State Intramolecular Proton Transfer (ESIPT) based water-soluble fluorescent chemodosimeter for the ratiometric detection of palladium ions has been rationally designed and developed.

scholarly journals The influence of external electric fields on proton transfer tautomerism in the guanine–cytosine base pair

2021 ◽  
Vol 23 (10) ◽  
pp. 6252-6265
Author(s):  
Alexander Gheorghiu ◽  
Peter V. Coveney ◽  
Alya A. Arabi
Keyword(s):  
Molecular Dynamics ◽  
Quantum Mechanics ◽  
Proton Transfer ◽  
Molecular Mechanics ◽  
Electric Fields ◽  
Base Pair ◽  
Realistic Model ◽  
External Electric Fields ◽  
Classical Molecular Dynamics

A detailed investigation is reported of mutagenic guanine–cytosine tautomerization in a realistic model of DNA bathed in intense electric fields using a combination of classical molecular dynamics and quantum mechanics/molecular mechanics methods.

scholarly journals Tuning Proton Transfer Thermodynamics in SARS-Cov-2 Main Protease: Implications for Catalysis and Inhibitor Design

2020 ◽  
Author(s):  
Laura Zanetti-Polzi ◽  
Micholas Smith ◽  
Chris Chipot ◽  
James C. Gumbart ◽  
Diane L. Lynch ◽  
...  
Keyword(s):  
Quantum Mechanics ◽  
Catalytic Activity ◽  
Proton Transfer ◽  
Molecular Mechanics ◽  
Transfer Reaction ◽  
Proton Transfer Reaction ◽  
Inhibitor Design ◽  
Main Protease ◽  
Computational Work ◽  
Transfer Thermodynamics

In this computational work a hybrid quantum mechanics/molecular mechanics approach, the MD-PMM approach, is used to investigate the proton transfer reaction that activates the catalytic activity of SARS-CoV-2 main protease. The proton transfer thermodynamics is investigated for the apo ensyme (i.e., without any bound substrate or inhibitor) and in the presence of a inhibitor, N3, which was previously shown to covalently bind SARS-CoV-2 main protease.

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