The reactivation of tabun-inhibited mutant AChE with Ortho-7: steered molecular dynamics and quantum chemical studies

2016 ◽  
Vol 12 (4) ◽  
pp. 1224-1231 ◽  
Author(s):  
Rabindranath Lo ◽  
Nellore Bhanu Chandar ◽  
Shibaji Ghosh ◽  
Bishwajit Ganguly
Keyword(s):  
Molecular Dynamics ◽  
In Silico ◽  
Quantum Chemical ◽  
Double Mutant ◽  
Steered Molecular Dynamics ◽  
Wild Type ◽  
Single Mutant ◽  
Chemical Studies ◽  
Quantum Chemical Studies

Tabun inhibited AChE can be reactivated more easily with a single mutant than with a wild-type or double mutant: an in silico study.

scholarly journals Recognition of shorter and longer trimethyllysine analogues by epigenetic reader proteins

2018 ◽  
Vol 54 (19) ◽  
pp. 2409-2412 ◽  
Author(s):  
Abbas H. K. Al Temimi ◽  
Roman Belle ◽  
Kiran Kumar ◽  
Jordi Poater ◽  
Peter Betlem ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Thermodynamic Data ◽  
Quantum Chemical ◽  
Chemical Studies ◽  
Quantum Chemical Studies ◽  
Dynamics Simulations

Combined thermodynamic data, molecular dynamics simulations, and quantum chemical studies reveal that epigenetic reader proteins efficiently bind trimethylornithine and trimethylhomolysine.

Diffusion and interactions of carbon dioxide and oxygen in the vicinity of the active site of Rubisco: Molecular dynamics and quantum chemical studies

2012 ◽  
Vol 137 (14) ◽  
pp. 145103 ◽  
Author(s):  
Morad M. El-Hendawy ◽  
José-Antonio Garate ◽  
Niall J. English ◽  
Stephen O’Reilly ◽  
Damian A. Mooney
Keyword(s):  
Carbon Dioxide ◽  
Molecular Dynamics ◽  
Active Site ◽  
Quantum Chemical ◽  
Chemical Studies ◽  
Quantum Chemical Studies
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