Theoretical Studies of Metal Ion Selectivity. 1. DFT Calculations of Interaction Energies of Amino Acid Side Chains with Selected Transition Metal Ions (Co2+, Ni2+, Cu2+, Zn2+, Cd2+, and Hg2+)

Lubomír Rulíšek; Zdeněk Havlas

doi:10.1021/ja001265g

Theoretical Studies of Metal Ion Selectivity. 1. DFT Calculations of Interaction Energies of Amino Acid Side Chains with Selected Transition Metal Ions (Co2+, Ni2+, Cu2+, Zn2+, Cd2+, and Hg2+)

Journal of the American Chemical Society ◽

10.1021/ja001265g ◽

2000 ◽

Vol 122 (42) ◽

pp. 10428-10439 ◽

Cited By ~ 109

Author(s):

Lubomír Rulíšek ◽

Zdeněk Havlas

Keyword(s):

Amino Acid ◽

Transition Metal ◽

Dft Calculations ◽

Metal Ion ◽

Ion Selectivity ◽

Transition Metal Ions ◽

Theoretical Studies ◽

Interaction Energies ◽

Amino Acid Side Chains ◽

Metal Ion Selectivity

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Theoretical Studies of Metal Ion Selectivity.†2. DFT Calculations of Complexation Energies of Selected Transition Metal Ions (Co2+, Ni2+, Cu2+, Zn2+, Cd2+, and Hg2+) in Metal-Binding Sites of Metalloproteins

The Journal of Physical Chemistry A ◽

10.1021/jp013951n ◽

2002 ◽

Vol 106 (15) ◽

pp. 3855-3866 ◽

Cited By ~ 36

Author(s):

Lubomír Rulíšek ◽

Zdeněk Havlas

Keyword(s):

Transition Metal ◽

Dft Calculations ◽

Metal Binding ◽

Binding Sites ◽

Metal Ion ◽

Ion Selectivity ◽

Transition Metal Ions ◽

Theoretical Studies ◽

Metal Binding Sites ◽

Metal Ion Selectivity

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Theoretical Studies of Metal Ion Selectivity. 3. A Theoretical Design of the Most Specific Combinations of Functional Groups Representing Amino Acid Side Chains for the Selected Metal Ions (Co2+, Ni2+, Cu2+, Zn2+, Cd2+, and Hg2+)†

The Journal of Physical Chemistry B ◽

10.1021/jp026951b ◽

2003 ◽

Vol 107 (10) ◽

pp. 2376-2385 ◽

Cited By ~ 28

Author(s):

Lubomír Rulíšek ◽

Zdeněk Havlas

Keyword(s):

Amino Acid ◽

Metal Ions ◽

Functional Groups ◽

Metal Ion ◽

Ion Selectivity ◽

Side Chains ◽

Theoretical Studies ◽

Theoretical Design ◽

Amino Acid Side Chains ◽

Metal Ion Selectivity

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Effects of implicit solvent and relaxed amino acid side chains on the MP2 and DFT calculations of ligand–protein structure and electronic interaction energies of dopaminergic ligands in the SULT1A3 enzyme active site

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2014.10.031 ◽

2015 ◽

Vol 1051 ◽

pp. 79-92 ◽

Cited By ~ 8

Author(s):

Diana J. Bigler ◽

Larryn W. Peterson ◽

Mauricio Cafiero

Keyword(s):

Protein Structure ◽

Amino Acid ◽

Dft Calculations ◽

Active Site ◽

Implicit Solvent ◽

Side Chains ◽

Electronic Interaction ◽

Interaction Energies ◽

Enzyme Active Site ◽

Amino Acid Side Chains

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ChemInform Abstract: COORDINATION OF ALKALI METALS BY OPEN-CHAIN POLYETHERS IN TRANSITION METAL COMPLEXES. PART 4. VARIATION IN ALKALI-METAL ION SELECTIVITY IN COBALT AND ZINC COMPLEXES OF 1-(O-CARBOXYMETHOXYPHENOXY)-2-(O-HYDROXYPHENOXY)ETHANE (HL) AND TH

Chemischer Informationsdienst ◽

10.1002/chin.198526295 ◽

1985 ◽

Vol 16 (26) ◽

Author(s):

D. L. HUGHES ◽

J. N. WINGFIELD

Keyword(s):

Transition Metal ◽

Alkali Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Metal Ion ◽

Alkali Metals ◽

Ion Selectivity ◽

Open Chain ◽

Alkali Metal Ion ◽

Metal Ion Selectivity

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Co-ordination of alkali metals by open-chain polyethers in transition metal complexes. Part 4. Variation in alkali-metal ion selectivity in cobalt and zinc complexes of 1-(o-carboxymethoxyphenoxy)-2-(o-hydroxyphenoxy)ethane (HL) and the X-ray and molecular structure of [Zn(NH4L2)2]

Journal of the Chemical Society Dalton Transactions ◽

10.1039/dt9850000459 ◽

1985 ◽

pp. 459 ◽

Cited By ~ 4

Author(s):

David L. Hughes ◽

Jonathan N. Wingfield

Keyword(s):

Molecular Structure ◽

Transition Metal ◽

Alkali Metal ◽

Transition Metal Complexes ◽

Metal Ion ◽

Alkali Metals ◽

Ion Selectivity ◽

Open Chain ◽

X Ray ◽

Metal Ion Selectivity

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Synthesis,Characterization , Antibictrial and theoretical Studies of New 1,1'-(1,4-phenylene)bis(N-(4H-1,2,4-triazol-4-yl)methanimine)With some transition metal ions

International Journal of Pharmaceutical Research ◽

10.31838/ijpr/2020.sp2.574 ◽

2020 ◽

Vol 12 (sp2) ◽

Keyword(s):

Transition Metal ◽

Metal Ions ◽

Transition Metal Ions ◽

Theoretical Studies

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Fe–Mn Oxides Based Multifunctional Adsorptive/Electrosensing Nanoplatforms: Dynamic Site Rearrangement for Metal Ion Selectivity

Environmental Science & Technology ◽

10.1021/acs.est.0c07733 ◽

2021 ◽

Vol 55 (6) ◽

pp. 3967-3975

Author(s):

Li Yu ◽

Yuchan Li ◽

Yuefei Ruan

Keyword(s):

Metal Ion ◽

Ion Selectivity ◽

Metal Ion Selectivity ◽

Mn Oxides

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The electron-transfer based interaction between transition metal ions and photoluminescent graphene quantum dots (GQDs): A platform for metal ion sensing

Talanta ◽

10.1016/j.talanta.2013.08.055 ◽

2013 ◽

Vol 117 ◽

pp. 152-157 ◽

Cited By ~ 73

Author(s):

Hongduan Huang ◽

Lei Liao ◽

Xiao Xu ◽

Mingjian Zou ◽

Feng Liu ◽

...

Keyword(s):

Quantum Dots ◽

Electron Transfer ◽

Transition Metal ◽

Metal Ions ◽

Metal Ion ◽

Graphene Quantum Dots ◽

Transition Metal Ions ◽

Ion Sensing ◽

Metal Ion Sensing

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Synthesis, characterization, antioxidant and theoretical studies of new 2- ((1E,3E)-3-(2-(5-phenyl-4H-1,2,4-triazol-3-yl)hydrazono)prop-1-en-1-yl)phenol with some transition metal ions

10.36295/asro.2021.24517 ◽

2021 ◽

Vol 24 (05) ◽

Author(s):

Fayez Owaid Neamah ◽

Ibrahim A. Flifel ◽

Saher A. Ali

Keyword(s):

Transition Metal ◽

Metal Ions ◽

Transition Metal Ions ◽

Theoretical Studies

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Metal-Ion Selectivity of Phosphoric Acid Resin in Aqueous Nitric Acid Media

Chemistry for the Protection of the Environment 3 ◽

10.1007/978-1-4757-9664-3_16 ◽

1998 ◽

pp. 135-142 ◽

Cited By ~ 1

Author(s):

Akinori Jyo ◽

Xiaoping Zhu

Keyword(s):

Nitric Acid ◽

Phosphoric Acid ◽

Metal Ion ◽

Ion Selectivity ◽

Acid Media ◽

Acid Resin ◽

Metal Ion Selectivity ◽

Aqueous Nitric Acid

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