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In silico identification and molecular dynamic simulations of derivatives of 6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide against main protease 3CL pro of SARS-CoV-2 viral infection

Journal of molecular modeling, 2023-04, Vol.29 (5), p.130

2023

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Molecular dynamics simulation study of NH 4 + and NH 2 - in liquid ammonia: interaction potentials, structural and dynamical properties

Journal of molecular modeling, 2022-04, Vol.28 (5), p.127

2022

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Revisiting the hydroxylation phenomenon of SiO 2 : a study through "hard-hard" and "soft-soft" interactions

Journal of molecular modeling, 2022-04, Vol.28 (5), p.115

2022

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Charge distribution analysis in Ag(n)(m⁺) clusters: molecular modeling and DFT calculations

Journal of molecular modeling, 2014-03, Vol.20 (3), p.2111-2111

2014

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Molecular modeling of cytochrome b 5 with a single cytochrome c-like thioether linkage

Journal of molecular modeling, 2012-04, Vol.18 (4), p.1553-1560

2012

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A photocatalytic TiO 2 /graphene bilayer membrane design for water desalination: a molecular dynamic simulation

Journal of molecular modeling, 2020-06, Vol.26 (7), p.165

2020

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Density functional theory and molecular dynamics study of the uranyl ion (UO₂)

Journal of molecular modeling, 2014-03, Vol.20 (3), p.2150-2150

2014

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C(α) torsion angles as a flexible criterion to extract secrets from a molecular dynamics simulation

Journal of molecular modeling, 2014-04, Vol.20 (4), p.2196-2196

2014

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Interactions of cantharidin-like inhibitors with human protein phosphatase-5 in a Mg 2+ system: molecular dynamics and quantum calculations

Journal of molecular modeling, 2018-10, Vol.24 (10), p.303

2018

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Encapsulation of sodium radio-iodide in fullerene C

Journal of molecular modeling, 2014-03, Vol.20 (3), p.2130

2014

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New biochemical insight of conserved water molecules at catalytic and structural Zn 2+ ions in human matrix metalloproteinase-I: a study by MD-simulation

Journal of molecular modeling, 2017-02, Vol.23 (2), p.57

2017

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Comparison of the structural characteristics of Cu(2+)-bound and unbound α-syn12 peptide obtained in simulations using different force fields

Journal of molecular modeling, 2013-03, Vol.19 (3), p.1237-1250

2013

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REMD and umbrella sampling simulations to probe the energy barrier of the folding pathways of engrailed homeodomain

Journal of molecular modeling, 2014-06, Vol.20 (6), p.2283-2283, Article 2283

2014

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Understanding electrostatic and steric requirements related to hypertensive action of AT(1) antagonists using molecular modeling techniques

Journal of molecular modeling, 2014-07, Vol.20 (7), p.2231

2014

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Model of the whole rat AT1 receptor and the ligand-binding site

Journal of molecular modeling, 2006-02, Vol.12 (3), p.325-337

2006

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Deciphering the binding mode of Zolpidem to GABA(A) α₁ receptor - insights from molecular dynamics simulation

Journal of molecular modeling, 2012-04, Vol.18 (4), p.1345

2012

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Molecular modeling study of intercalation complexes of tricyclic carboxamides with d(CCGGCGCCGG)₂ and d(CGCGAATTCGCG)

Journal of molecular modeling, 2011-08, Vol.17 (8), p.2041-2050

2011

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An experimental and theoretical approach to the molecular structure of 2-(4-[3-(2,5-dimethylphenyl)-3-methylcyclobutyl]thiazol-2-yl)isoindoline-1,3-dione

Journal of molecular modeling, 2010-02, Vol.16 (2), p.291-302

2010

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Homology modeling of the human 5-HT1A, 5-HT 2A, D1, and D2 receptors: model refinement with molecular dynamics simulations and docking evaluation

Journal of molecular modeling, 2012-08, Vol.18 (8), p.3639

2012

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Modeling of ligand binding to G protein coupled receptors: cannabinoid CB1, CB2 and adrenergic β 2 AR

Journal of molecular modeling, 2011-09, Vol.17 (9), p.2353-2366

2011

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Effect of pathogenic mutations on the structure and dynamics of Alzheimer's A beta 42-amyloid oligomers

Journal of molecular modeling, 2010-05, Vol.16 (5), p.1011

2010

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GoLoco motif proteins binding to Galpha(i1): insights from molecular simulations

Journal of molecular modeling, 2009-12, Vol.15 (12), p.1491-1499

Khafizov, Kamil

2009

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From GROMACS to LAMMPS: GRO2LAM

Journal of molecular modeling, 2019-01, Vol.25 (6), p.1-12

2019

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Ab initio study of the structures and electronic states of small neutral and ionic DABCO--Ar(n) clusters

Journal of molecular modeling, 2014-03, Vol.20 (3), p.2135-2135

2014

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The structure, properties, and nature of unconventional π halogen bond in the complexes of Al4(2-) and halohydrocarbons

Journal of molecular modeling, 2012-06, Vol.18 (6), p.2311-2319

2012

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In silico identification and molecular dynamic simulations of derivatives of 6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide against main protease 3CL pro of SARS-CoV-2 viral infection

Molecular dynamics simulation study of NH 4 + and NH 2 - in liquid ammonia: interaction potentials, structural and dynamical properties

Revisiting the hydroxylation phenomenon of SiO 2 : a study through "hard-hard" and "soft-soft" interactions

Charge distribution analysis in Ag(n)(m⁺) clusters: molecular modeling and DFT calculations

Molecular modeling of cytochrome b 5 with a single cytochrome c-like thioether linkage

A photocatalytic TiO 2 /graphene bilayer membrane design for water desalination: a molecular dynamic simulation

Density functional theory and molecular dynamics study of the uranyl ion (UO₂)

C(α) torsion angles as a flexible criterion to extract secrets from a molecular dynamics simulation

Interactions of cantharidin-like inhibitors with human protein phosphatase-5 in a Mg 2+ system: molecular dynamics and quantum calculations

Encapsulation of sodium radio-iodide in fullerene C

New biochemical insight of conserved water molecules at catalytic and structural Zn 2+ ions in human matrix metalloproteinase-I: a study by MD-simulation

Comparison of the structural characteristics of Cu(2+)-bound and unbound α-syn12 peptide obtained in simulations using different force fields

REMD and umbrella sampling simulations to probe the energy barrier of the folding pathways of engrailed homeodomain

Understanding electrostatic and steric requirements related to hypertensive action of AT(1) antagonists using molecular modeling techniques

Model of the whole rat AT1 receptor and the ligand-binding site

Deciphering the binding mode of Zolpidem to GABA(A) α₁ receptor - insights from molecular dynamics simulation

Molecular modeling study of intercalation complexes of tricyclic carboxamides with d(CCGGCGCCGG)₂ and d(CGCGAATTCGCG)

An experimental and theoretical approach to the molecular structure of 2-(4-[3-(2,5-dimethylphenyl)-3-methylcyclobutyl]thiazol-2-yl)isoindoline-1,3-dione

Homology modeling of the human 5-HT1A, 5-HT 2A, D1, and D2 receptors: model refinement with molecular dynamics simulations and docking evaluation

Modeling of ligand binding to G protein coupled receptors: cannabinoid CB1, CB2 and adrenergic β 2 AR

Effect of pathogenic mutations on the structure and dynamics of Alzheimer's A beta 42-amyloid oligomers

GoLoco motif proteins binding to Galpha(i1): insights from molecular simulations

From GROMACS to LAMMPS: GRO2LAM

Ab initio study of the structures and electronic states of small neutral and ionic DABCO--Ar(n) clusters

The structure, properties, and nature of unconventional π halogen bond in the complexes of Al4(2-) and halohydrocarbons

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