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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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The future of molecular dynamics simulations in drug discovery

Journal of computer-aided molecular design, 2012-01, Vol.26 (1), p.15-26

2012

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Molecular dynamics simulations and drug discovery

BMC biology, 2011-10, Vol.9 (1), p.71-71, Article 71

2011

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Hunting the main protease of SARS-CoV-2 by plitidepsin: Molecular docking and temperature-dependent molecular dynamics simulations

Amino acids, 2022-02, Vol.54 (2), p.205-213

2022

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A novel supra coarse-grained model for cellulose

Cellulose (London), 2020-05, Vol.27 (8), p.4221-4234

2020

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Exploring Novel 1-Hydroxynaphthalene-2-Carboxanilides Based Inhibitors Against C-Jun N-Terminal Kinases Through Molecular Dynamic Simulation and WaterSwap Analysis

Applied biochemistry and biotechnology, 2024-04, Vol.196 (4), p.1803-1819

2024

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Computational Binding Analysis of Ethyl 3,3,5,5-Tetracyano-2-Hydroxy-2-Methyl-4,6-Diphenylcyclohexane-1-Carboxylate in Calf Thymus DNA

Applied biochemistry and biotechnology, 2023-09, Vol.195 (9), p.5338-5354

2023

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Design of multi-epitope vaccine against porcine rotavirus using computational biology and molecular dynamics simulation approaches

Virology journal, 2024-07, Vol.21 (1), p.160-19, Article 160

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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Molecular dynamics study on micelle-small molecule interactions: developing a strategy for an extensive comparison

Journal of computer-aided molecular design, 2024-12, Vol.38 (1), p.5-5, Article 5

2024

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Molecular Mechanism of Yangshen Maidong Decoction in the Treatment of Chronic Heart Failure based on Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulations

Cell biochemistry and biophysics, 2024-06, Vol.82 (2), p.1433-1451

2024

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Native-like membrane models of E. coli polar lipid extract shed light on the importance of lipid composition complexity

BMC biology, 2021-01, Vol.19 (1), p.4-4, Article 4

2021

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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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Enhancing water sampling of buried binding sites using nonequilibrium candidate Monte Carlo

Journal of computer-aided molecular design, 2021-02, Vol.35 (2), p.167-177

2021

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Translational protein RpsE as an alternative target for novel nucleoside analogues to treat MDR Enterobacter cloacae ATCC 13047: network analysis and molecular dynamics study

World journal of microbiology & biotechnology, 2023-07, Vol.39 (7), p.187-187, Article 187

2023

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Impact of subtype C-specific amino acid variants on HIV-1 Tat-TAR interaction: insights from molecular modelling and dynamics

Virology journal, 2024-06, Vol.21 (1), p.144-19, Article 144

2024

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Identification of unique subtype-specific interaction features in Class II zinc-dependent HDAC subtype binding pockets: A computational study

Journal of biosciences, 2021-09, Vol.46 (3), Article 71

2021

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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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Rational design of a new variant of Reteplase with optimized physicochemical profile and large-scale production in Escherichia coli

World journal of microbiology & biotechnology, 2022-02, Vol.38 (2), p.29-29, Article 29

2022

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Exploring the potential mechanisms of Rehmannia glutinosa in treating sepsis based on network pharmacology

BMC infectious diseases, 2024-08, Vol.24 (1), p.893-18, Article 893

2024

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Targeting the DENV NS2B-NS3 protease with active antiviral phytocompounds: structure-based virtual screening, molecular docking and molecular dynamics simulation studies

Journal of molecular modeling, 2022-11, Vol.28 (11), p.365, Article 365

2022

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A novel artificial intelligence protocol to investigate potential leads for diabetes mellitus

Molecular diversity, 2021-08, Vol.25 (3), p.1375-1393

2021

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Fluorescence anisotropy cytosensing of folate receptor positive tumor cells using 3D polyurethane-GO-foams modified with folic acid: molecular dynamics and in vitro studies

Mikrochimica acta (1966), 2023-01, Vol.190 (1), p.44-44, Article 44

2023

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A novel mRNA multi-epitope vaccine of Acinetobacter baumannii based on multi-target protein design in immunoinformatic approach

BMC genomics, 2024-08, Vol.25 (1), p.791-22

2024

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Molecular Dynamic Simulation of Neurexin1α Mutations Associated with Mental Disorder

Journal of molecular neuroscience, 2022-11, Vol.72 (11), p.2252-2272

2022

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

The future of molecular dynamics simulations in drug discovery

Molecular dynamics simulations and drug discovery

Hunting the main protease of SARS-CoV-2 by plitidepsin: Molecular docking and temperature-dependent molecular dynamics simulations

A novel supra coarse-grained model for cellulose

Exploring Novel 1-Hydroxynaphthalene-2-Carboxanilides Based Inhibitors Against C-Jun N-Terminal Kinases Through Molecular Dynamic Simulation and WaterSwap Analysis

Computational Binding Analysis of Ethyl 3,3,5,5-Tetracyano-2-Hydroxy-2-Methyl-4,6-Diphenylcyclohexane-1-Carboxylate in Calf Thymus DNA

Design of multi-epitope vaccine against porcine rotavirus using computational biology and molecular dynamics simulation approaches

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

Molecular dynamics study on micelle-small molecule interactions: developing a strategy for an extensive comparison

Molecular Mechanism of Yangshen Maidong Decoction in the Treatment of Chronic Heart Failure based on Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulations

Native-like membrane models of E. coli polar lipid extract shed light on the importance of lipid composition complexity

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

Enhancing water sampling of buried binding sites using nonequilibrium candidate Monte Carlo

Translational protein RpsE as an alternative target for novel nucleoside analogues to treat MDR Enterobacter cloacae ATCC 13047: network analysis and molecular dynamics study

Impact of subtype C-specific amino acid variants on HIV-1 Tat-TAR interaction: insights from molecular modelling and dynamics

Identification of unique subtype-specific interaction features in Class II zinc-dependent HDAC subtype binding pockets: A computational study

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

Rational design of a new variant of Reteplase with optimized physicochemical profile and large-scale production in Escherichia coli

Exploring the potential mechanisms of Rehmannia glutinosa in treating sepsis based on network pharmacology

Targeting the DENV NS2B-NS3 protease with active antiviral phytocompounds: structure-based virtual screening, molecular docking and molecular dynamics simulation studies

A novel artificial intelligence protocol to investigate potential leads for diabetes mellitus

Fluorescence anisotropy cytosensing of folate receptor positive tumor cells using 3D polyurethane-GO-foams modified with folic acid: molecular dynamics and in vitro studies

A novel mRNA multi-epitope vaccine of Acinetobacter baumannii based on multi-target protein design in immunoinformatic approach

Molecular Dynamic Simulation of Neurexin1α Mutations Associated with Mental Disorder

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