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


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


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


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


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


Behnam Farhang Rik; Roya ranjineh khojasteh; Roya Ahmadi