Main Subjects = Computational Chemistry
Number of Articles: 6
1. 2D-QSAR, 3D-QSAR, molecular docking, and molecular dynamics simulations in the probe of novel type I diabetes treatment

Articles in Press, Accepted Manuscript, Available Online from 19 November 2021

10.22034/ijnc.2021.529335.1161

Emmanuel Israel Edache; Adamu Uzairu; Paul Andrew Mamza; Adamu Gideon Shallangwa


2. Molecular Docking of Pyrazole Inhibitors Against Integrase Receptor: A Computational Quantum Approach

Volume 9, Issue 3, Autumn 2022, Pages 399-408

10.22034/ijnc.2022.3.7

Ahanonu saviour ugochukwu; Adamu Gideon Shallangwa; Adamu Uzairu


4. Investigation of the conversion process of verdoheme Hydroxyl Iron (II) to biliverdin Iron (II): Theoretical study

Volume 9, Issue 1, Autumn 2022, Pages 84-101

10.22034/ijnc.2022.1.7

Shahriyar Sarabi; Parisa Rajabali Jamaat; Hoorieh Djahaniani


5. A density functional theory study on nanostructures including sumanene, corannulene and nanosheet as the anodes in Be−ion Batteries

Volume 8, Issue 4, Autumn 2021, Pages 425-441

10.22034/ijnc.2021.528323.1158

Fatemeh Gharibzadeh; Esmail Vessally; Ladan Edjlali; Moosa Es haghi; Robab Mohammadi


6. Adsorption of procarbazine anti-cancer Drug on the Surface of graphene: A DFT Study

Volume 8, Issue 4, Autumn 2021, Pages 485-497

10.22034/ijnc.2021.533255.1167

Behnam Farhang Rik; Roya ranjineh khojasteh; Roya Ahmadi