Search Result "MD simulations"


Research Article

Evaluation of the In Vitro Antimicrobial Activities of Delphinium roylei:An Insight from Molecular Docking and MD-Simulation Studies

Journal: Medicinal Chemistry
Volume: 18 Issue: 1 Year: 2022 Page: 1109-1121
Author(s): Wajahat Rashid Mir,Basharat Ahmad Bhat,Syed Mohammed Basheeruddin Asdaq,Manzoor Ahmad Mir

Research Article open access plus

Extracting Atomic Contributions to Binding Free Energy Using MolecularDynamics Simulations with Mixed Solvents (MDmix)

Journal: Current Drug Discovery Technologies
Volume: 19 Issue: 2 Year: 2022 Page: 62-68
Author(s): Peter Schmidtke,Elena Cubero,Xavier Barril

Research Article

Computational Exploration of Anti-Cancer Potential of GUAIANE Dimers from Xylopia vielana 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

Research Article

Determination of Hybrid TSPO Ligands with Minimal Impact of SNP(rs6971) through Molecular Docking and MD Simulation Study

Journal: Letters in Drug Design & Discovery
Volume: 19 Issue: 6 Year: 2022 Page: 549-563
Author(s): Anupriya Adhikari,Anwesh Pandey,Devesh Kumar,Anjani Kumar Tiwari

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

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):

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
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

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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