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The penetration of human defensin 5 (HD5) through bacterial outer membrane: simulation studies

Journal of molecular modeling, 2021-10, Vol.27 (10), p.291-291, Article 291

2021

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Exploring the binding mechanism of a small molecular Hsp70-Bim PPI inhibitor through molecular dynamic simulation

Journal of molecular modeling, 2024-03, Vol.30 (3), p.71-71

2024

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Marine drugs as putative inhibitors against non-structural proteins of SARS-CoV-2: an in silico study

Journal of molecular modeling, 2023-06, Vol.29 (6), p.176-176, Article 176

2023

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Theoretical study on the structures and properties of mixtures of urea and choline chloride

Journal of molecular modeling, 2013-06, Vol.19 (6), p.2433-2441

2013

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3D-QSAR, molecular docking, and molecular dynamics analysis of dihydrodiazaindolone derivatives as PARP-1 inhibitors

Journal of molecular modeling, 2023-05, Vol.29 (5), p.131-131, Article 131

2023

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Amentoflavone and methyl hesperidin, novel lead molecules targeting epitranscriptomic modulator in acute myeloid leukemia: in silico drug screening and molecular dynamics simulation approach

Journal of molecular modeling, 2023-01, Vol.29 (1), p.9-9, Article 9

2023

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Evaluation of the inhibitory potential of bioactive compounds against SARS-CoV-2 by in silico approach

Journal of molecular modeling, 2024-03, Vol.30 (3), p.60-60, Article 60

2024

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Identification of apigenin-4’-glucoside as bacterial DNA gyrase inhibitor by QSAR modeling, molecular docking, DFT, molecular dynamics, and in vitro confirmation studies

Journal of molecular modeling, 2024-01, Vol.30 (1), p.22-22, Article 22

2024

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Identification of novel inhibitors of S-adenosyl-L-homocysteine hydrolase via structure-based virtual screening and molecular dynamics simulations

Journal of molecular modeling, 2022-10, Vol.28 (10), p.336-336, Article 336

2022

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Structural requirement of RARγ agonism through computational aspects

Journal of molecular modeling, 2023-04, Vol.29 (4), p.108-108, Article 108

2023

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Theoretical studies on the selectivity mechanisms of PI3Kδ inhibition with marketed idelalisib and its derivatives by 3D-QSAR, molecular docking, and molecular dynamics simulation

Journal of molecular modeling, 2019-08, Vol.25 (8), p.242-242, Article 242

2019

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Understanding thermal and organic solvent stability of thermoalkalophilic lipases: insights from computational predictions and experiments

Journal of molecular modeling, 2020-05, Vol.26 (6), p.122-122, Article 122

2020

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Prediction of molecular interactions and physicochemical properties relevant for vasopressin V2 receptor antagonism

Journal of molecular modeling, 2022-02, Vol.28 (2), p.31-31, Article 31

2022

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Docking and simulation studies on cyclin D/CDK4 complex for targeting cell cycle arrest in cancer using flavanone and its congener

Journal of molecular modeling, 2023-04, Vol.29 (4), p.90-90, Article 90

2023

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Homology modeling, molecular dynamics, e-pharmacophore mapping and docking study of Chikungunya virus nsP2 protease

Journal of molecular modeling, 2012-01, Vol.18 (1), p.39-51

2012

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Glycosylation promotes the cancer regulator EGFR-ErbB2 heterodimer formation — molecular dynamics study

Journal of molecular modeling, 2021-12, Vol.27 (12), p.361-361, Article 361

2021

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Investigation of the mechanism of enantioseparation of some drug compounds by considering the mobile phase in HPLC by molecular dynamics simulation

Journal of molecular modeling, 2019-09, Vol.25 (9), p.297-17, Article 297

2019

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Destabilization of the Alzheimer’s amyloid-β peptide by a proline-rich β-sheet breaker peptide: a molecular dynamics simulation study

Journal of molecular modeling, 2021-12, Vol.27 (12), p.356-356, Article 356

2021

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Exploring the binding properties of agonists interacting with glucocorticoid receptor: an in silico approach

Journal of molecular modeling, 2018-12, Vol.24 (12), p.342-16, Article 342

2018

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Molecular dynamics simulation and steered molecular dynamics simulation on irisin dimers

Journal of molecular modeling, 2018-04, Vol.24 (4), p.95-10, Article 95

2018

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Study on the mechanism of PAMAM(DETA as the core) against silica scale

Journal of molecular modeling, 2021-10, Vol.27 (10), p.304-304, Article 304

2021

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The adsorption of human defensin 5 on bacterial membranes: simulation studies

Journal of molecular modeling, 2018-10, Vol.24 (10), p.273-9, Article 273

2018

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Effects of temperature and microwave on the stability of the blast effector complex APikL2A/sHMA25 as determined by molecular dynamics analyses

Journal of molecular modeling, 2023-05, Vol.29 (5), p.134-134, Article 134

2023

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Pharmacophore modeling and virtual screening in search of novel Bruton’s tyrosine kinase inhibitors

Journal of molecular modeling, 2019-07, Vol.25 (7), p.179-15, Article 179

2019

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Alkali ion influence on structure and stability of fibrillar amyloid-β oligomers

Journal of molecular modeling, 2019-02, Vol.25 (2), p.37-11, Article 37

2019

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The penetration of human defensin 5 (HD5) through bacterial outer membrane: simulation studies

Exploring the binding mechanism of a small molecular Hsp70-Bim PPI inhibitor through molecular dynamic simulation

Marine drugs as putative inhibitors against non-structural proteins of SARS-CoV-2: an in silico study

Theoretical study on the structures and properties of mixtures of urea and choline chloride

3D-QSAR, molecular docking, and molecular dynamics analysis of dihydrodiazaindolone derivatives as PARP-1 inhibitors

Amentoflavone and methyl hesperidin, novel lead molecules targeting epitranscriptomic modulator in acute myeloid leukemia: in silico drug screening and molecular dynamics simulation approach

Evaluation of the inhibitory potential of bioactive compounds against SARS-CoV-2 by in silico approach

Identification of apigenin-4’-glucoside as bacterial DNA gyrase inhibitor by QSAR modeling, molecular docking, DFT, molecular dynamics, and in vitro confirmation studies

Identification of novel inhibitors of S-adenosyl-L-homocysteine hydrolase via structure-based virtual screening and molecular dynamics simulations

Structural requirement of RARγ agonism through computational aspects

Theoretical studies on the selectivity mechanisms of PI3Kδ inhibition with marketed idelalisib and its derivatives by 3D-QSAR, molecular docking, and molecular dynamics simulation

Understanding thermal and organic solvent stability of thermoalkalophilic lipases: insights from computational predictions and experiments

Prediction of molecular interactions and physicochemical properties relevant for vasopressin V2 receptor antagonism

Docking and simulation studies on cyclin D/CDK4 complex for targeting cell cycle arrest in cancer using flavanone and its congener

Homology modeling, molecular dynamics, e-pharmacophore mapping and docking study of Chikungunya virus nsP2 protease

Glycosylation promotes the cancer regulator EGFR-ErbB2 heterodimer formation — molecular dynamics study

Investigation of the mechanism of enantioseparation of some drug compounds by considering the mobile phase in HPLC by molecular dynamics simulation

Destabilization of the Alzheimer’s amyloid-β peptide by a proline-rich β-sheet breaker peptide: a molecular dynamics simulation study

Exploring the binding properties of agonists interacting with glucocorticoid receptor: an in silico approach

Molecular dynamics simulation and steered molecular dynamics simulation on irisin dimers

Study on the mechanism of PAMAM(DETA as the core) against silica scale

The adsorption of human defensin 5 on bacterial membranes: simulation studies

Effects of temperature and microwave on the stability of the blast effector complex APikL2A/sHMA25 as determined by molecular dynamics analyses

Pharmacophore modeling and virtual screening in search of novel Bruton’s tyrosine kinase inhibitors

Alkali ion influence on structure and stability of fibrillar amyloid-β oligomers

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