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Treatment of the Conformational Contributions in Quantum Mechanical Calculations of the Redox Potentials of Nitroxyl Radicals

Russian Journal of Physical Chemistry A, 2020-05, Vol.94 (5), p.908-913

Luzhkov, V. B.

2020

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Synthesis of a tetranitrosyl iron complex with unique structure and properties as an inhibitor of phosphodiesterases

Dalton transactions : an international journal of inorganic chemistry, 2023-12, Vol.52 (47), p.189-1811

2023

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Theoretical Study of the Hydrolysis of Iron–Sulfur–Nitrosyl Complex [Fe(NO)2(SCH2)2]

Russian Journal of Physical Chemistry A, 2023-05, Vol.97 (5), p.813-821

2023

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On relation between the free-energy perturbation and Bennett's acceptance ratio methods: Tracing the influence of the energy gap

The Journal of chemical physics, 2010-05, Vol.132 (19), p.194104-194104-5

Luzhkov, V. B.

2010

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Ions and blockers in potassium channels: insights from free energy simulations

Biochimica et biophysica acta, 2005-02, Vol.1747 (1), p.109-120

2005

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Molecular modelling of fullerene C60 and its amino acid derivatives in aqueous medium

IOP conference series. Materials Science and Engineering, 2019-04, Vol.525 (1)

2019

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Molecular modelling of fullerene C 60 and its amino acid derivatives in aqueous medium

IOP conference series. Materials Science and Engineering, 2019, Vol.525, p.12033

2019

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Influence of the nature of solvent and substituents on the oxidation potential of 2,2,6,6-tetramethylpiperidine 1-oxyl derivatives

Russian chemical bulletin, 2017-04, Vol.66 (4), p.683-689

2017

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Mechanisms of tetraethylammonium ion block in the KcsA potassium channel

FEBS letters, 2001-04, Vol.495 (3), p.191-196

2001

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Molecular modelling and free-energy calculations of protein-ligand binding

Russian chemical reviews, 2017-01, Vol.86 (3), p.211-230

Luzhkov, Viktor B.

2017

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Quantum chemical calculations of the pKa of C60H2 in DMSO, toluene—DMSO mixture, and water

Russian chemical bulletin, 2014, Vol.63 (3), p.561-566

Luzhkov, V. B.

2014

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Quantum chemical calculations of the pK a of C60H2 in DMSO, toluene—DMSO mixture, and water

Russian chemical bulletin, 2014-03, Vol.63 (3), p.561-566

Luzhkov, V. B.

2014

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Theoretical Study of the Hydrolysis of Iron–Sulfur–Nitrosyl Complex [Fe(NO)2(SCH2)2]

Журнал физической химии, 2023-05, Vol.97 (5), p.607-616

2023

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K +/Na + selectivity of the KcsA potassium channel from microscopic free energy perturbation calculations

Biochimica et biophysica acta, 2001-08, Vol.1548 (2), p.194-202

2001

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Quantum chemical calculations of the dissociation constants pK a for l-Ala-C60H (an amino acid derivative of fullerene) in water

Russian chemical bulletin, 2014-03, Vol.63 (3), p.567-571

2014

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Quantum chemical calculations of the molecular structures of hybrid amino acid derivatives of fullerene C60

Russian chemical bulletin, 2012-08, Vol.61 (8), p.1631-1634

2012

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A computational study of ion binding and protonation states in the KcsA potassium channel

Biochimica et biophysica acta, 2000-09, Vol.1481 (2), p.360-370

2000

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Computational Study of the Binding Affinity and Selectivity of the Bacterial Ammonium Transporter AmtB

Biochemistry (Easton), 2006-09, Vol.45 (36), p.10807-10814

2006

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Ligand Binding Affinities from MD Simulations

Accounts of chemical research, 2002-06, Vol.35 (6), p.358-365

2002

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Structural and Biochemical Analysis of Human Pathogenic Astrovirus Serine Protease at 2.0 Å Resolution

Journal of molecular biology, 2009-04, Vol.387 (5), p.1137-1152

2009

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Quantum chemical calculations of the dissociation constants pKa for l-Ala-C60H (an amino acid derivative of fullerene) in water

Russian chemical bulletin, 2014, Vol.63 (3), p.567-571

2014

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Mechanisms of antioxidant activity: The DFT study of hydrogen abstraction from phenol and toluene by the hydroperoxyl radical

Chemical physics, 2005-07, Vol.314 (1), p.211-217

Luzhkov, Victor B.

2005

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A Langevin continuum model for electrostatic polarization of solvent: calculations of solvation energies of ions and molecules

Russian chemical bulletin, 1999-07, Vol.48 (7), p.1219-1224

Luzhkov, V. B.

1999

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Molecular modeling of hydration properties of hydrophobic ions Li+@C60 and K+@C60

Russian chemical bulletin, 2011-03, Vol.60 (3), p.400-406

2011

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Theoretical study of deuterium kinetic isotope effect in peroxidation of phenol and toluene

Chemical physics, 2005-12, Vol.320 (1), p.1-8

Luzhkov, Victor B.

2005

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Treatment of the Conformational Contributions in Quantum Mechanical Calculations of the Redox Potentials of Nitroxyl Radicals

Synthesis of a tetranitrosyl iron complex with unique structure and properties as an inhibitor of phosphodiesterases

Theoretical Study of the Hydrolysis of Iron–Sulfur–Nitrosyl Complex [Fe(NO)2(SCH2)2]

On relation between the free-energy perturbation and Bennett's acceptance ratio methods: Tracing the influence of the energy gap

Ions and blockers in potassium channels: insights from free energy simulations

Molecular modelling of fullerene C60 and its amino acid derivatives in aqueous medium

Molecular modelling of fullerene C 60 and its amino acid derivatives in aqueous medium

Influence of the nature of solvent and substituents on the oxidation potential of 2,2,6,6-tetramethylpiperidine 1-oxyl derivatives

Mechanisms of tetraethylammonium ion block in the KcsA potassium channel

Molecular modelling and free-energy calculations of protein-ligand binding

Quantum chemical calculations of the pKa of C60H2 in DMSO, toluene—DMSO mixture, and water

Quantum chemical calculations of the pK a of C60H2 in DMSO, toluene—DMSO mixture, and water

Theoretical Study of the Hydrolysis of Iron–Sulfur–Nitrosyl Complex [Fe(NO)2(SCH2)2]

K +/Na + selectivity of the KcsA potassium channel from microscopic free energy perturbation calculations

Quantum chemical calculations of the dissociation constants pK a for l-Ala-C60H (an amino acid derivative of fullerene) in water

Quantum chemical calculations of the molecular structures of hybrid amino acid derivatives of fullerene C60

A computational study of ion binding and protonation states in the KcsA potassium channel

Computational Study of the Binding Affinity and Selectivity of the Bacterial Ammonium Transporter AmtB

Ligand Binding Affinities from MD Simulations

Structural and Biochemical Analysis of Human Pathogenic Astrovirus Serine Protease at 2.0 Å Resolution

Quantum chemical calculations of the dissociation constants pKa for l-Ala-C60H (an amino acid derivative of fullerene) in water

Mechanisms of antioxidant activity: The DFT study of hydrogen abstraction from phenol and toluene by the hydroperoxyl radical

A Langevin continuum model for electrostatic polarization of solvent: calculations of solvation energies of ions and molecules

Molecular modeling of hydration properties of hydrophobic ions Li+@C60 and K+@C60

Theoretical study of deuterium kinetic isotope effect in peroxidation of phenol and toluene

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