Search Result "DFT calculations."


Research Article

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

Research Article

Facile Synthesis, Crystal Structure, DFT Calculation and Biological Activities of 4-(2-fluorophenyl)-3-(3-methoxybenzyl)-1H-1,2,4-triazol-5 (4H)-one (5)

Journal: Medicinal Chemistry
Volume: 14 Issue: 5 Year: 2018 Page: 451-459
Author(s): Muhammad Saleem,Muhammad Rafiq,Yeon Ki Jeong,Dae Won Cho,Chong-Hyeak Kim,Sung-Yum Seo,Chang-Shik Choi,Seong-Karp Hong,Ki-Hwan Lee

Letter Article

Synthesis of Piperidine Conjugated Dihydroquinazolin-4(1H)-ones and their Antiproliferative Activity, Molecular Docking Studies and DFT Calculations

Journal: Letters in Drug Design & Discovery
Volume: 17 Issue: 1 Year: 2020 Page: 85-93
Author(s): Kereyagalahally Honneshappa Narasimhamurthy,Chandra,Toreshettahally Ramesh Swaroop,Swamy Jagadish,Kanchugarakoppal Subbegowda Rangappa

Applications of DFT on Molecular Systems: How Gaussian Works

Ebook: Turbulent Flow and Boundary Layer Theory: Selected Topics and Solved Problems
Volume: 1 Year: 2021
Author(s): Ambrish Kumar Srivastava,Neeraj Misra

Synthesis, Physico-Chemical Properties and DFT Calculations of New 2-(4- Arylpiperazine-1-yl)-1-(3-ethylbenzofuran-2-yl)ethanols As Potential Antihypertensive Agents

Journal: Current Organic Chemistry
Volume: 15 Issue: 7 Year: 2011 Page: 1081-1096
Author(s): Zuzana Mandelova, Radka Opatrilova, Ivan Raich, Jaroslav Havlicek, Sandra Kacerova, Tomas Pekarek, Marcela Tkadlecova, Petra Staskova, Jiri Dohnal, Jozef Csollei, Josef Jampilek

Research Article

Synthesis, Conformational Analysis, Infrared, Raman and UV-Visible Spectra of Novel Schiff Bases compiled with DFT Calculations

Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 23 Issue: 7 Year: 2020 Page: 568-586
Author(s): Samy M. Ahmed,Ibrahim A. Shaaban,Elsayed H. El-Mossalamy,Tarek A. Mohamed

A Combined DFT and QSAR Calculations to Study Substituted Biphenyl imidazoles as Bombesin Receptor Subtype-3 Agonists

Journal: Letters in Drug Design & Discovery
Volume: 11 Issue: 5 Year: 2014 Page: 665-676
Author(s): Mohsen Shahlaei, Amin Nowroozi, Reza Khodarahmi

?-Glucosidase activity of oleanolic acid and its oxidative metabolites: DFT and Docking studies

Journal: Mini-Reviews in Medicinal Chemistry
Volume: 15 Issue: 1 Year: 2015 Page: 1148-1158
Author(s): El Hassane Anouar, Nur Shahidatul Shida Zakaria, Ali Alsalme, Syed Adnan Ali Shah

A Comprehensive DFT Study on a Thione Compound and its Tautomer

Ebook: Turbulent Flow and Boundary Layer Theory: Selected Topics and Solved Problems
Volume: 1 Year: 2021
Author(s): Ambrish Kumar Srivastava,Neeraj Misra

Research Article

Theoretical Study of Adsorption of Solriamfetol Drug on Surface of the B12N12 Fullerene: A DFT/TD-DFT Approach

Journal: Letters in Organic Chemistry
Volume: 18 Issue: 2 Year: 2021 Page: 115-127
Author(s): Hooriye Yahyaei,Shamsa Sharifi,Siyamak Shahab,Masoome Sheikhi,Mahin Ahmadianarog

Previous   Next

Go To   Results 1 - 1 of 1113

Filter Result

Volume Year
Ads
© 2022 Bentham Science Publishers | Privacy Policy