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Fast and accurate procedure to perform SCF or DFT calculation for large molecules Ali H. PakiariM. Salarhaji Original Paper 27 March 2021 Article: 115
Phytochemicals from Ayurvedic plants as potential medicaments for ovarian cancer: an in silico analysis Sahar QaziKhalid Raza Original Paper 25 March 2021 Article: 114
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Scavenging of OH and OOH radicals by polyradicals of small polycyclic aromatic hydrocarbons Amarjeet YadavManish Kumar TiwariDevesh Kumar Original Paper 24 March 2021 Article: 112
Investigation on drug entrapment location in liposomes and transfersomes based on molecular dynamics simulation Xiaowen WuXingxing DaiXinyuan Shi Original Paper 21 March 2021 Article: 111
Intermolecular interactions between the heavy alkenes H2Si = TH2 (T = C, Si, Ge, Sn, Pb) and acetylene Yishan ChenLifeng YaoFan Wang Original Paper 20 March 2021 Article: 110
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 KerbadouRatiba Hadjadj AoulHadjira Habib Zahmani Original Paper 19 March 2021 Article: 109
Computational study of oxidation mechanism of mineral green pigments Xiaoke YinXiaojun Li Original Paper 15 March 2021 Article: 108
Thermodynamic and structural aspects of molecular recognition in mannose-binding protein complexes: a theoretical study over HRP-ArtinM association Anderson Aparecido do Espírito SantoGustavo Troiano Feliciano Original paper 15 March 2021 Article: 107
Structure and dynamics analysis of multi-domain putative β-1,4-glucosidase of family 3 glycoside hydrolase (PsGH3) from Pseudopedobacter saltans Priyanka NathArun Goyal Original Paper 10 March 2021 Article: 106
Molecular recognition of tak-285 and lapatinib by inactive, active, and middle active-inactive HER2 Bello Martiniano Original Paper 08 March 2021 Article: 105
A molecular design for a turn-off NIR fluoride chemosensor Xiaochen WangTianxin BaiTianshu Chu Original Paper 08 March 2021 Article: 104
Physical and chemical aspects of the interaction of chitosan and cellulose acetate with ions Ca2+ and K+ using DFT methods Hajar AtmaniAbdelkhalk AboulouardMohammed El idrissi Original Paper 05 March 2021 Article: 103
The high stability of the three-helix bundle UBA domain of p62 protein as revealed by molecular dynamics simulations André L. TeixeiraNelson A. Alves Original Paper 05 March 2021 Article: 102
Condensed-phase relative Gibbs free energy and E/Z descriptors for 2-acetylthiophene and 2-acetylthiophene-N1-phenyl thiosemicarbazones Alice L. R. SalesJosué M. SillaCleber P. A. Anconi Original Paper 04 March 2021 Article: 101