Divalent-Metal-Ion Selectivity of the CRISPR-Cas System-Associated Cas1 Protein: Insights from Classical Molecular Dynamics Simulations and Electronic Structure Calculations

2021 ◽  
Author(s):  
Abhishek Kumar ◽  
Priyadarshi Satpati
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Metal Ion ◽  
Ion Selectivity ◽  
Electronic Structure Calculations ◽  
Divalent Metal ◽  
Divalent Metal Ion ◽  
Metal Ion Selectivity ◽  
Dynamics Simulations ◽  
Structure Calculations

scholarly journals Substrate Profile and Metal-ion Selectivity of Human Divalent Metal-ion Transporter-1

2012 ◽  
Vol 287 (36) ◽  
pp. 30485-30496 ◽  
Author(s):  
Anthony C. Illing ◽  
Ali Shawki ◽  
Christopher L. Cunningham ◽  
Bryan Mackenzie
Keyword(s):  
Metal Ion ◽  
Ion Selectivity ◽  
Divalent Metal ◽  
Ion Transporter ◽  
Divalent Metal Ion ◽  
Metal Ion Selectivity

Biochemical and biophysical insights into the metal binding spectrum and bioactivity of arginase of Entamoeba histolytica

Metallomics ◽  
2018 ◽  
Vol 10 (4) ◽  
pp. 623-638 ◽  
Author(s):  
Anjali Malik ◽  
Harvijay Singh ◽  
Akshay Pareek ◽  
Shailly Tomar
Keyword(s):  
Entamoeba Histolytica ◽  
Metal Binding ◽  
Metal Ion ◽  
Ion Selectivity ◽  
Divalent Metal ◽  
First Report ◽  
Divalent Metal Ion ◽  
Metal Ion Selectivity

First report of the promiscuous nature of Entamoeba histolytica arginase for divalent metal ion selectivity.

A theoretical study of the photodynamics of salicylidene-2-anthrylamine in acetonitrile solution

2018 ◽  
Vol 20 (46) ◽  
pp. 29399-29411 ◽  
Author(s):  
Wilver A. Muriel ◽  
Juan F. Botero-Cadavid ◽  
Carlos Cárdenas ◽  
William Rodríguez-Córdoba
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Excited State ◽  
Theoretical Study ◽  
Electronic Structure Calculations ◽  
Acetonitrile Solution ◽  
Td Dft ◽  
Dynamics Simulations ◽  
Structure Calculations ◽  
Photoinduced Processes

The ultrafast photoinduced processes of salicylidene-2-anthrylamine (2-AntSA) in acetonitrile solution have been investigated using DFT/TD-DFT static electronic structure calculations and excited state ab initio molecular dynamics simulations.

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