Search Result "DFT -Theoretical simulation."
Combined Virtual Screening, DFT Calculations and Molecular Dynamics Simulations to Discovery of Potent MMP-9 Inhibitors
Journal: Letters in Drug Design & Discovery
Volume: 16 Issue: 8 Year: 2019 Page: 892-903
Author(s): Hamed Bahrami,Hafezeh Salehabadi,Zahra Nazari,Massoud Amanlou
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
Design, Molecular Modeling, MD Simulations, Essential Dynamics, ADMET, DFT,Synthesis, Anti-proliferative, and Apoptotic Evaluations of a New Anti-VEGFR-2Nicotinamide Analogue
Journal: Current Pharmaceutical Design
Volume: 29 Issue: 36 Year: 2023 Page: 2902-2920
Author(s): Ibrahim H. Eissa,Eslam B. Elkaeed,Reda G. Yousef,Bshra A. Alsfouk,Heba S.A. Elzahabi,Ibrahim M. Ibrahim,Ahmed M. Metwaly,Dalal Z. Husein
Computational Aspects of Organochlorine Compounds: DFT Study and Molecular Docking Calculations
Ebook: Computational Toxicology for Drug Safety and a Sustainable Environment
Volume: 1 Year: 2023
Author(s):
Doi: 10.2174/9789815196986123010009
Molecular Docking, DFT Studies and ADMET Simulations for Evaluating Already Approved FDA Drugs as Inhibitors for SARS-Cov-2 RNADependent Polymerase
Journal: Letters in Drug Design & Discovery
Volume: 18 Issue: 7 Year: 2021 Page: 674-685
Author(s): Manos C. Vlasiou,Kyriakos I. Ioannou,Kyriaki S. Pafiti
Three Major Phosphoacceptor Sites in HIV-1 Capsid Protein Enhances its Structural Stability and Resistance Against the Inhibitor: Explication Through Molecular Dynamics Simulation, Molecular Docking and DFT Analysis
Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 23 Issue: 1 Year: 2020 Page: 41-54
Author(s): Nouman Rasool,Waqar Hussain
DFT, FMO, ESP, Molecular Docking and Molecular Dynamics Simulationsof Bis-2-(2-Phenethyl)Chromone as a Potential PPAR Agonist
Journal: Letters in Organic Chemistry
Volume: 20 Issue: 7 Year: 2023 Page: 678-687
Author(s):
The Substation Effect on Energetic Property and Aromatization of Some Benzamide Derivatives: A DFT Study
Journal: Letters in Organic Chemistry
Volume: 13 Issue: 5 Year: 2016 Page: 323-329
Author(s): Reza Soleymani
Exploring Energy Profiles of Protein-Protein Interactions (PPIs) Using DFT Method
Journal: Letters in Drug Design & Discovery
Volume: 16 Issue: 6 Year: 2019 Page: 670-677
Author(s): Sanket Bapat,Renu Vyas,Muthukumarasamy Karthikeyan
DFT Study on Some Natural Products: Triclisine, Rufescine, and Imerubrine
Ebook: DFT Based Studies on Bioactive Molecules
Volume: 1 Year: 2021
Author(s): Ambrish Kumar Srivastava,Neeraj Misra
Doi: 10.2174/9789814998369121010007