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Search Result "structure calculations"

Structural and Mechanical Properties of Ti-N Films – Abinitio Calculations and Experiment

Ebook: Mechanical Engineering Technologies and Applications

Volume: 3 Year: 2023
Author(s):
Doi: 10.2174/9789815179279123030011

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
Letter Article

Correlations between Quantum Calculations and the Contribution of FactorsAffecting the Structural Stability and Electronic Properties of VinylAzide and Vinyl Isocyanate

Journal: Letters in Organic Chemistry
Volume: 20 Issue: 10 Year: 2023 Page: 893-901
Author(s):

Quantitative Structure-activity Relationship (QSAR) in Studying the Biologically Active Molecules

Ebook: Applied Computer-Aided Drug Design: Models and Methods

Volume: 1 Year: 2023
Author(s):
Doi: 10.2174/9789815179934123010004
Research Article

Potent Lipophilic Melatoninergic x-fluoro-y-methoxy Substituted Phenylalkylamides:Molecular Dynamics Calculations and in vitro Modified Release inAqueous Media from Tablet Formulations

Journal: Current Pharmaceutical Design
Volume: 29 Issue: 17 Year: 2023 Page: 1370-1378
Author(s):

Research Article

Fragment-Based Drug Design, 2D-QSAR and DFT Calculation: Scaffoldsof 1, 2, 4, triazolo [1, 5-a] pyrimidin-7-amines as Potential Inhibitors ofPlasmodium falciparum Dihydroorotate Dehydrogenase

Journal: Letters in Drug Design & Discovery
Volume: 20 Issue: 3 Year: 2023 Page: 317-334
Author(s): Olusola Olalekan Elekofehinti,Prosper Obed Chukwuemeka,Ibukun Mary Folorunso

Review Article

Research Progress in Pharmacological Mechanisms, Structure-ActivityRelationship and Synthesis of Sartans

Journal: Current Medicinal Chemistry
Volume: 30 Issue: 20 Year: 2023 Page: 2247-2266
Author(s):

Research Article

Identification of Novel Nontoxic Mutants of Diphtheria Toxin Unable toADP-ribosylate EF2 Using Molecular Dynamics Simulations and FreeEnergy Calculations

Journal: Letters in Drug Design & Discovery
Volume: 20 Issue: 1 Year: 2023 Page: 48-55
Author(s): Mohammad Reza Bozorgmehr

MOFs and their Derived Structures for Multifunctional Electrocatalysis

Ebook: Advanced Catalysts Based on Metal-organic Frameworks (Part 2)

Volume: 1 Year: 2023
Author(s): Vera V. Khrizanforova,Yulia H. Budnikova
Doi: 10.2174/9789815136029123010007

Electrocatalytic Meralorganic Frameworks and OER Based on Metal-organic Frameworks and their Structure

Ebook: Advanced Catalysts Based on Metal-organic Frameworks (Part 2)

Volume: 1 Year: 2023
Author(s):
Doi: 10.2174/9789815136029123010005

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