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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 simulations of the decomposition and U s -U p relationship of RDX molecular crystal subjected to high velocity impact

Journal of molecular modeling, 2023-02, Vol.29 (2), p.50

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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Characterization of adenosine receptor in its native environment: insights from molecular dynamics simulations of palmitoylated/glycosylated, membrane-integrated human A(2B) adenosine receptor

Journal of molecular modeling, 2012-09, Vol.18 (9), p.4309

2012

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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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Investigating the effects of point mutations on the affinity between the cyanobacterial lectin microvirin and high mannose-type glycans present on the HIV envelope glycoprotein

Journal of molecular modeling, 2016-11, Vol.22 (11), p.269-269

2016

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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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Protein kinase C mediated pH(i)-regulation of ROMK1 channels via a phosphatidylinositol-4,5-bisphosphate-dependent mechanism

Journal of molecular modeling, 2012-07, Vol.18 (7), p.2929

2012

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Insights into the permeability of drugs and drug-like molecules from MI-QSAR and HQSAR studies

Journal of molecular modeling, 2012-03, Vol.18 (3), p.947

2012

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Structural and functional aspects of decorsin and its analog as recognized by integrin αIIbβ3

Journal of molecular modeling, 2016-11, Vol.22 (11), p.281-281

2016

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Molecular modeling and dynamics simulation of a histidine-tagged cytochrome b

Journal of molecular modeling, 2011-05, Vol.17 (5), p.971-978

2011

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Homology modeling and molecular dynamics simulations of MUC1-9/H-2K(b) complex suggest novel binding interactions

Journal of molecular modeling, 2011-07, Vol.17 (7), p.1817-1829

2011

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Molecular modeling of the von Willebrand factor A2 Domain and the effects of associated type 2A von Willebrand disease mutations

Journal of molecular modeling, 2004-08, Vol.10 (4), p.259-270

2004

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Structure and dynamics of Candida rugosa lipase: the role of organic solvent

Journal of molecular modeling, 2004-12, Vol.10 (5-6), p.358-366

2004

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Study of the inhibition of cyclin-dependent kinases with roscovitine and indirubin-3'-oxime from molecular dynamics simulations

Journal of molecular modeling, 2007-01, Vol.13 (1), p.79-89

2007

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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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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 simulations of the decomposition and U s -U p relationship of RDX molecular crystal subjected to high velocity impact

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

Characterization of adenosine receptor in its native environment: insights from molecular dynamics simulations of palmitoylated/glycosylated, membrane-integrated human A(2B) adenosine receptor

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

Investigating the effects of point mutations on the affinity between the cyanobacterial lectin microvirin and high mannose-type glycans present on the HIV envelope glycoprotein

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

Protein kinase C mediated pH(i)-regulation of ROMK1 channels via a phosphatidylinositol-4,5-bisphosphate-dependent mechanism

Insights into the permeability of drugs and drug-like molecules from MI-QSAR and HQSAR studies

Structural and functional aspects of decorsin and its analog as recognized by integrin αIIbβ3

Molecular modeling and dynamics simulation of a histidine-tagged cytochrome b

Homology modeling and molecular dynamics simulations of MUC1-9/H-2K(b) complex suggest novel binding interactions

Molecular modeling of the von Willebrand factor A2 Domain and the effects of associated type 2A von Willebrand disease mutations

Structure and dynamics of Candida rugosa lipase: the role of organic solvent

Study of the inhibition of cyclin-dependent kinases with roscovitine and indirubin-3'-oxime from molecular dynamics simulations

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

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