Search Result "Lowest unoccupied molecular orbital"
Perspectives on the Role of the Frontier Effective-for-Reaction Molecular Orbital (FERMO) in the Study of Chemical Reactivity: An Updated Review
Journal: Current Organic Chemistry
Volume: 24 Issue: 3 Year: 2020 Page: 314-331
Author(s): LetÃcia S. Braga,Daniel H. S. Leal,Kamil Kuca,Teodorico C. Ramalho
Oleuropein: Molecular Dynamics and Computation
Journal: Current Medicinal Chemistry
Volume: 24 Issue: 39 Year: 2017 Page: 4315-4328
Author(s): Luigi Gentile,Nicola A. Uccella,Ganapathy Sivakumar
Computational Methods and Molecular Modelling for Some Predicted Tautomers of Pyrimidine Compounds
Journal: Current Chinese Chemistry
Volume: 1 Issue: 0 Year: 2021 Page: 1-20
Author(s): Mamdouh S. Masoud,Marwa Y. Abd El-Kaway
Grid-based Continual Analysis of Molecular Interior for Drug Discovery, QSAR and QSPR
Journal: Current Drug Discovery Technologies
Volume: 14 Issue: 3 Year: 2017 Page: 181-205
Author(s): Andrey V. Potemkin,Maria A. Grishina,Vladimir A. Potemkin
The Quantum Chemical and QSAR Studies on Acinetobacter Baumannii Oxphos Inhibitors
Journal: Medicinal Chemistry
Volume: 14 Issue: 3 Year: 2018 Page: 253-268
Author(s): Hakan Sezgin Sayiner,Afaf A.S. Abdalrahm,Murat A. Basaran,Vasyl Kovalishyn,Fatma Kandemirli
Band Assignment in Hemoglobin Porphyrin Ring Spectrum: Using Four-Orbital Model of Gouterman
Journal: Protein & Peptide Letters
Volume: 17 Issue: 4 Year: 2010 Page: 473-479
Author(s): Mohammad Reza Dayer, Ali Akbar Moosavi-Movahedi, Mohammad Saaid Dayer
Catalytic Effect of Organoaluminium Chloride Reagents on the Dienophilic Reactivity of Indolizine and 2-Phosphaindolizine towards [2+4] Cycloaddition: A DFT Investigation
Journal: Current Catalysis
Volume: 1 Issue: 2 Year: 2012 Page: 93-99
Author(s): Neelima Gupta,Rajendra K. Jangid,Raj K. Bansal,Moritz von Hopffgarten
Quantitative Structure Activity Relationship Studies of Sulfamide Derivatives as Carbonic Anhydrase Inhibitor: As Antiglaucoma Agents
Journal: Medicinal Chemistry
Volume: 3 Issue: 4 Year: 2007 Page: 379-386
Author(s): Surendra Kumar, Vineet Singh, Meena Tiwari
DFT and Molecular Dynamics Simulation Studies of 4-(2-(2-(2-Chloroacetamido)phenoxy)acetamido)-3-Nitrobenzoic Acid and 4-(2-(Benzo[D]thiazol-2-ylthio)acetamido)-3-Nitrobenzoic Acid against Escherichiacoli ParE Enzyme
Journal: Letters in Drug Design & Discovery
Volume: 21 Issue: 2 Year: 2024 Page: 289-296
Author(s): Bharat Kumar Reddy Sanapalli
A Computational Investigation on Chitosan Derivatives using Pharmacophore-based Screening, Molecular Docking, and Molecular DynamicsSimulations against Kaposi Sarcoma
Journal: Current Computer-Aided Drug Design
Volume: 20 Issue: 3 Year: 2024 Page: 248-263
Author(s): Gowtham Kumar Subbaraj