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

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.1c07744 ◽

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

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A Combined Experimental and Theoretical Study of Divalent Metal Ion Selectivity and Function in Proteins: Application toE. coliRibonuclease H1

Journal of the American Chemical Society ◽

10.1021/ja034956w ◽

2003 ◽

Vol 125 (31) ◽

pp. 9318-9328 ◽

Cited By ~ 51

Author(s):

C. Satheesan Babu ◽

Todor Dudev ◽

R. Casareno ◽

J. A. Cowan ◽

Carmay Lim

Keyword(s):

Metal Ion ◽

Theoretical Study ◽

Ion Selectivity ◽

Divalent Metal ◽

Divalent Metal Ion ◽

Metal Ion Selectivity ◽

And Function

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

Journal of Biological Chemistry ◽

10.1074/jbc.m112.364208 ◽

2012 ◽

Vol 287 (36) ◽

pp. 30485-30496 ◽

Cited By ~ 140

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

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Theoretical Study of Excess Electron Attachment Dynamics to the Guanine–Cytosine Base Pair: Electronic Structure Calculations and Ring–Polymer Molecular Dynamics Simulations

The Journal of Physical Chemistry A ◽

10.1021/jp4067058 ◽

2013 ◽

Vol 117 (45) ◽

pp. 11403-11410 ◽

Cited By ~ 7

Author(s):

Yuji Sugioka ◽

Takehiro Yoshikawa ◽

Toshiyuki Takayanagi

Keyword(s):

Molecular Dynamics ◽

Electronic Structure ◽

Molecular Dynamics Simulations ◽

Base Pair ◽

Theoretical Study ◽

Electron Attachment ◽

Electronic Structure Calculations ◽

Ring Polymer ◽

Dynamics Simulations ◽

Structure Calculations

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Linear scaling methods for electronic structure calculations and quantum molecular dynamics simulations

Current Opinion in Solid State and Materials Science ◽

10.1016/s1359-0286(96)80114-8 ◽

1996 ◽

Vol 1 (6) ◽

pp. 864-874 ◽

Cited By ~ 70

Author(s):

Giulia Galli

Keyword(s):

Molecular Dynamics ◽

Electronic Structure ◽

Molecular Dynamics Simulations ◽

Electronic Structure Calculations ◽

Linear Scaling ◽

Quantum Molecular Dynamics ◽

Scaling Methods ◽

Dynamics Simulations ◽

Structure Calculations

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

Metallomics ◽

10.1039/c8mt00002f ◽

2018 ◽

Vol 10 (4) ◽

pp. 623-638 ◽

Cited By ~ 4

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.

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Structure of Leucine Adsorbed on Polystyrene from Nonlinear Vibrational Spectroscopy Measurements, Molecular Dynamics Simulations, and Electronic Structure Calculations

The Journal of Physical Chemistry C ◽

10.1021/jp2025208 ◽

2011 ◽

Vol 115 (22) ◽

pp. 11216-11225 ◽

Cited By ~ 24

Author(s):

Shaun A. Hall ◽

Kailash C. Jena ◽

Travis G. Trudeau ◽

Dennis K. Hore

Keyword(s):

Molecular Dynamics ◽

Electronic Structure ◽

Molecular Dynamics Simulations ◽

Vibrational Spectroscopy ◽

Electronic Structure Calculations ◽

Dynamics Simulations ◽

Structure Calculations

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

Physical Chemistry Chemical Physics ◽

10.1039/c8cp06145a ◽

2018 ◽

Vol 20 (46) ◽

pp. 29399-29411 ◽

Cited By ~ 5

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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Electronic structure calculations and molecular dynamics simulations of hydrogen adsorption on Beryllium doped complexes

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2017.02.118 ◽

2017 ◽

Vol 42 (37) ◽

pp. 23708-23715 ◽

Cited By ~ 8

Author(s):

Amol Deshmukh ◽

Ravinder Konda ◽

Elby Titus ◽

Ajay Chaudhari

Keyword(s):

Molecular Dynamics ◽

Electronic Structure ◽

Molecular Dynamics Simulations ◽

Hydrogen Adsorption ◽

Electronic Structure Calculations ◽

Dynamics Simulations ◽

Structure Calculations

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One-Dimensional Intercalation Compound 2 HgS⋅SnBr2: Ab Initio Electronic Structure Calculations and Molecular Dynamics Simulations

Chemistry - A European Journal ◽

10.1002/(sici)1521-3765(19981204)4:12<2485::aid-chem2485>3.0.co;2-l ◽

1998 ◽

Vol 4 (12) ◽

pp. 2485-2492 ◽

Cited By ~ 4

Author(s):

Eliseo Ruiz ◽

Michael C. Payne

Keyword(s):

Molecular Dynamics ◽

Electronic Structure ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Intercalation Compound ◽

Electronic Structure Calculations ◽

One Dimensional ◽

Dynamics Simulations ◽

Structure Calculations ◽

Ab Initio Electronic Structure

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Parametrization scheme with accuracy and transferability for tight-binding electronic structure calculations with extended Hückel approximation and molecular dynamics simulations

Journal of Molecular Modeling ◽

10.1007/s00894-013-1767-2 ◽

2013 ◽

Vol 19 (6) ◽

pp. 2363-2373 ◽

Cited By ~ 4

Author(s):

Shinya Nishino ◽

Takeo Fujiwara

Keyword(s):

Molecular Dynamics ◽

Electronic Structure ◽

Molecular Dynamics Simulations ◽

Tight Binding ◽

Electronic Structure Calculations ◽

Extended Hückel ◽

Parametrization Scheme ◽

Dynamics Simulations ◽

Extended Hückel Approximation ◽

Structure Calculations

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