Search Result "DFT analysis."

DFT Study on an Unnatural Amino Acid: 4- Hydroxyproline

Ebook: Turbulent Flow and Boundary Layer Theory: Selected Topics and Solved Problems

Volume: 1 Year: 2021
Author(s): Ambrish Kumar Srivastava,Neeraj Misra
Doi: 10.2174/97898149983691210101
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

Applications of Density Functional Theory (DFT) to Investigate the Structural, Spectroscopic and Magnetic Properties of Lanthanide(III) Complexes

Journal: Current Inorganic Chemistry
Volume: 1 Issue: 1 Year: 2011 Page: 91-116
Author(s): Carlos Platas-Iglesias, Adrian Roca-Sabio, Martin Regueiro-Figueroa, David Esteban-Gomez, Andres de Blas, Teresa Rodriguez-Blas

Research Article

Organic Synthesis of Iodinated Atorvastatin via Nucleophilic Substitution Reaction: Experimental and DFT Studies

Journal: Current Organic Chemistry
Volume: 22 Issue: 2 Year: 2018 Page: 2017-2022
Author(s): Moustapha Eid Moustapha,Mohammed Geesi,Zeinab R. Farag,El Hassane Anouar

DFT Study and NBO Analysis of Conformational Properties of 2-Substituted 2-Oxo-1,3,2-Dioxaphosphorinanes and Their Dithia and Diselena Analogs

Journal: Letters in Organic Chemistry
Volume: 12 Issue: 7 Year: 2015 Page: 516-522
Author(s): Fatemeh Azarakhshi,Mehrnoosh Khaleghian,Nazanin Farhadyar

Research Article

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

Modeling Transition Metal Complexes in the Framework of the Spin-Crossover Phenomenon: A DFT Perspective

Journal: Current Inorganic Chemistry (Discontinued)
Volume: 3 Issue: 3 Year: 2013 Page: 242-259
Author(s): Latevi Max Lawson Daku

Research Article

Investigation of Adsorption Tyrphostin AG528 Anticancer Drug Upon the CNT(6,6-6) Nanotube: A DFT Study

Journal: Current Molecular Medicine
Volume: 19 Issue: 2 Year: 2019 Page: 89-102
Author(s): Masoome Sheikhi,Siyamak Shahab,Radwan A. Alnajjar,Mahin Ahmadianarog,Sadegh Kaviani

Research Article

Adsorption Properties and Quantum Molecular Descriptors of the AnticancerDrug Cytophosphane on the Armchair Single-Walled CarbonNanotubes: A DFT Study

Journal: Letters in Organic Chemistry
Volume: 19 Issue: 1 Year: 2022 Page: 1034-1034

Letter Article

Comparative DFT Study of 5-Fluorouracil Adsorption on Silica and Graphene for Bio-medical Applications

Journal: Micro and Nanosystems
Volume: 13 Issue: 3 Year: 2021 Page: 246-252
Author(s): Sandra Simonetti,Emilia Noseda Grau,Gabriel Roman,Sandra Ulacco

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