1. Effective adsorption of A-series chemical warfare agents on graphdiyne nanoflake: a DFT study

   • Hasnain Sajid
   • Sidra Khan
   • Tariq Mahmood

   Original Paper 01 April 2021 Article: 117

   

2. A theoretical study to the loliolide molecule and its isomers: a study by circular dichroism, QTAIM, and NMR theoretical methods

   • Gunar Vingre da Silva Mota
   • Fabio Luiz Paranhos Costa

   Original Paper 31 March 2021 Article: 116

   

3. Fast and accurate procedure to perform SCF or DFT calculation for large molecules

   • Ali H. Pakiari
   • M. Salarhaji

   Original Paper 27 March 2021 Article: 115

   

4. Phytochemicals from Ayurvedic plants as potential medicaments for ovarian cancer: an in silico analysis

   • Sahar Qazi
   • Khalid Raza

   Original Paper 25 March 2021 Article: 114

   

5. Adsorption of adipic acid in Al/B-N/P nanocages: DFT investigations

   • Jamelah S. Al-Otaibi
   • Y. Sheena Mary
   • Goncagül Serdaroglu

   Original Paper 25 March 2021 Article: 113

   

6. Scavenging of OH and OOH radicals by polyradicals of small polycyclic aromatic hydrocarbons

   • Amarjeet Yadav
   • Manish Kumar Tiwari
   • Devesh Kumar

   Original Paper 24 March 2021 Article: 112

   

7. Investigation on drug entrapment location in liposomes and transfersomes based on molecular dynamics simulation

   • Xiaowen Wu
   • Xingxing Dai
   • Xinyuan Shi

   Original Paper 21 March 2021 Article: 111

   

8. Intermolecular interactions between the heavy alkenes H₂Si = TH₂ (T = C, Si, Ge, Sn, Pb) and acetylene

   • Yishan Chen
   • Lifeng Yao
   • Fan Wang

   Original Paper 20 March 2021 Article: 110

   

9. Identification of new biologically active synthetic molecules: comparative experimental and theoretical studies on the structure-antioxidant activity relationship of cyclic 1,3-ketoamides

   • Riad Mustapha Kerbadou
   • Ratiba Hadjadj Aoul
   • Hadjira Habib Zahmani

   Original Paper 19 March 2021 Article: 109

   

10. Computational study of oxidation mechanism of mineral green pigments

    • Xiaoke Yin
    • Xiaojun Li

    Original Paper 15 March 2021 Article: 108

    

11. Thermodynamic and structural aspects of molecular recognition in mannose-binding protein complexes: a theoretical study over HRP-ArtinM association

    • Anderson Aparecido do Espírito Santo
    • Gustavo Troiano Feliciano

    Original paper 15 March 2021 Article: 107

    

12. Structure and dynamics analysis of multi-domain putative β-1,4-glucosidase of family 3 glycoside hydrolase (PsGH3) from Pseudopedobacter saltans

    • Priyanka Nath
    • Arun Goyal

    Original Paper 10 March 2021 Article: 106

    

13. Molecular recognition of tak-285 and lapatinib by inactive, active, and middle active-inactive HER2

    • Bello Martiniano

    Original Paper 08 March 2021 Article: 105

    

14. A molecular design for a turn-off NIR fluoride chemosensor

    • Xiaochen Wang
    • Tianxin Bai
    • Tianshu Chu

    Original Paper 08 March 2021 Article: 104

    

15. Physical and chemical aspects of the interaction of chitosan and cellulose acetate with ions Ca²⁺ and K⁺ using DFT methods

    • Hajar Atmani
    • Abdelkhalk Aboulouard
    • Mohammed El idrissi

    Original Paper 05 March 2021 Article: 103

    

16. The high stability of the three-helix bundle UBA domain of p62 protein as revealed by molecular dynamics simulations

    • André L. Teixeira
    • Nelson A. Alves

    Original Paper 05 March 2021 Article: 102

    

17. Condensed-phase relative Gibbs free energy and E/Z descriptors for 2-acetylthiophene and 2-acetylthiophene-N1-phenyl thiosemicarbazones

    • Alice L. R. Sales
    • Josué M. Silla
    • Cleber P. A. Anconi

    Original Paper 04 March 2021 Article: 101