Search Result "molecular simulation"


Research Article

Computational Investigations of Coumarin Derivatives as CyclindependentKinase 9 Inhibitors Using 3D-QSAR, Molecular Docking andMolecular Dynamics Simulation

Journal: Current Computer-Aided Drug Design
Volume: 18 Issue: 5 Year: 2022 Page: 363-380
Author(s):

Research Article

Molecular Docking and Dynamics Simulation Studies of a Dataset of NLRP3 Inflammasome Inhibitors

Journal: Recent Advances in Inflammation & Allergy Drug Discovery
Volume: 16 Issue: 0 Year: 2022 Page: 1-7
Author(s): Igor José dos Santos Nascimento,Thiago Mendonça de Aquino,Edeildo Ferreira da Silva-Júnior

Research Article

In Silico Studies of Piperidine Derivatives as Protein Kinase B Inhibitorsthrough 3D-QSAR, Molecular Docking and Molecular Dynamics Simulation

Journal: Letters in Drug Design & Discovery
Volume: 19 Issue: 7 Year: 2022 Page: 591-605
Author(s): Chunyan Guo,Chenshuo Li,Haobo Tian,Xue Rui,Jin Wang,Yaxin Li,Sisi Liu

Research Article

Molecular Modelling Simulations and Inhibitory Effects of Naturally Derived Flavonoids Targeting Platelet-Activating Factor Receptor (PAFR)

Journal: Letters in Drug Design & Discovery
Volume: 19 Issue: 1 Year: 2022 Page: 20-30
Author(s): Noraziah Nordin,Juriyati Jalil,Mohd Faiz Abd Ghani,Adib Afandi Abdullah,Rozana Othman

Research Article

Structural Insights into the IL12:IL12 Receptor Complex Assembly byMolecular Modeling, Docking, and Molecular Dynamics Simulation

Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 25 Issue: 4 Year: 2022 Page: 677-688
Author(s): Sakshi Singh,Geeta Rai

Research Article

Some Flavolignans as Potent Sars-Cov-2 Inhibitors via Molecular Docking,Molecular Dynamic Simulations and ADME Analysis

Journal: Current Computer-Aided Drug Design
Volume: 18 Issue: 5 Year: 2022 Page: 337-346
Author(s):

Research Article

Exploration of Luteolin as Potential Anti-COVID-19 Agent: Molecular Docking, Molecular Dynamic Simulation, ADMET and DFT Analysis

Journal: Letters in Drug Design & Discovery
Volume: 19 Issue: 0 Year: 2022 Page: 1-16
Author(s): Waseem Ahmad Ansari,Tanveer Ahamad,Mohsin Ali Khan,Zaw Ali Khan,Mohammad Faheem Khan

Role of Ensemble Conformational Sampling Using Molecular Docking & Dynamics in Drug Discovery

Ebook: Frontiers in Computational Chemistry

Volume: 6 Year: 2022
Author(s):
Doi: 10.2174/9789815036848122060004
Editorial free to download

CADD and Molecular Dynamic Simulations: Potential Impacts to ConventionalMedicines

Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 25 Issue: 4 Year: 2022 Page: 658-659
Author(s): Muhammad Rizwan Javed

Review Article

Bioinformatics and Computer Simulation Approaches to the Discovery andAnalysis of Bioactive Peptides

Journal: Current Pharmaceutical Biotechnology
Volume: 23 Issue: 1 Year: 2022 Page: 1541-1555
Author(s):

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