Search Result "moleculardocking and MD simulation"


Review Article

The Application of MD Simulation to Lead Identification, Vaccine Design,and Structural Studies in Combat against Leishmaniasis - A Review

Journal: Mini-Reviews in Medicinal Chemistry
Volume: 24 Issue: 11 Year: 2024 Page: 1089-1111
Author(s): Lukkani Laxman Kumar

Research Article

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

Journal: Letters in Drug Design & Discovery
Volume: 19 Issue: 8 Year: 2022 Page: 741-756
Author(s): Waseem Ahmad Ansari,Tanveer Ahamad,Mohsin Ali Khan,Zaw Ali Khan,Mohammad Faheem Khan

Research Article

Computational Exploration of Anti-Cancer Potential of GUAIANE Dimers from Xylopiavielana by Targeting B-Raf Kinase Using Chemo-Informatics, Molecular Docking,and MD Simulation Studies

Journal: Anti-Cancer Agents in Medicinal Chemistry
Volume: 22 Issue: 4 Year: 2022 Page: 731-746
Author(s): Mubashir Hassan,Syed Qamar Abbas

Review Article

The Power of Molecular Dynamics Simulations and Their Applications toDiscover Cysteine Protease Inhibitors

Journal: Mini-Reviews in Medicinal Chemistry
Volume: 24 Issue: 11 Year: 2024 Page: 1125-1146
Author(s): Igor José dos Santos Nascimento,Yvnni Maria Sales de Medeiros e Silva,Euzébio Guimarães Barbosa,Ricardo Olimpio de Moura

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

Prediction of the Interaction between Magnolia Extract, Herbal Medicines, with Human Serum Albumin Using Molecular Dynamics Simulation

Journal: Current Bioinformatics
Volume: 13 Issue: 2 Year: 2018 Page: 207-215
Author(s): Tayebeh Sharifi,Yousef Ghayeb

Research Article

Identification of Novel PPAR-β/δ Agonists from Kaempferol, Quercetin, and Resveratrol Derivatives by Targeting Cancer: An Integrative MolecularDocking and Dynamics Simulation Approach

Journal: Letters in Drug Design & Discovery
Volume: 21 Issue: 4 Year: 2024 Page: 749-762
Author(s): Kiran Bharat Lokhande,Vishal Kumar Sahu,Rohit Singh Yadav,K. Venkateswara Swamy

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

Short Communication

Exploring the Molecular Structural Requirements of Flavonoids as Beta-Secretase-1 Inhibitors Using Molecular Modeling Studies

Journal: Current Drug Discovery Technologies
Volume: 20 Issue: 3 Year: 2023 Page: 52-65
Author(s): Uttam A. More,Malleshappa N. Noolvi

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