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On the coordination chemistry of a bacterial siderophore cepabactin from a theoretical perspective Arsha AntonyTiju ThomasCyril Augustine Original Paper 01 May 2023 Article: 167
Diving into the optoelectronic properties of Cu(II) and Zn(II) curcumin complexes: a DFT and wavefunction benchmark Raissa Lohanna Gomes Quintino CorrêaMatheus Morato Ferreira de MoraesPaula Homem-de-Mello Original Paper 29 April 2023 Article: 166
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Pressure effect on the physical, mechanical, and thermal properties of ternary halide perovskite AgCaCl3: a first-principles study Ahmed BoucherdoudSmain MesbahNouredine Benderdouche Original Paper 28 April 2023 Article: 164
Insight into the addition reactions of stannylenoid H2SnLiF with ethylene Shuo WuBingfei YanWenzuo Li Original Paper 28 April 2023 Article: 163
Inhibitory behavior and adsorption of asparagine dipeptide amino acid on the Fe(111) surface Alaa Mohammed HusseinZainab S. AbbasMohammed Abdul Hadi Original Paper 28 April 2023 Article: 162
Bioprospecting phytochemicals of Rosmarinus officinalis L. for targeting SARS-CoV-2 main protease (Mpro): a computational study Unnati PatelKrishna DesaiPranav S. Shrivastav Original Paper 28 April 2023 Article: 161
In silico and experimental methods for designing a potent anticancer arazyme-herceptin fusion protein in HER2-positive breast cancer Farideh RahmaniAbbas Ali Imani FooladiNazila Arbab Soleimani Original Paper 27 April 2023 Article: 160
Quantum evaluation and therapeutic activity of (E)-N-(4-methoxyphenyl)-2-(4-(3-oxo-3-phenylprop-1-en-1-yl) phenoxy)acetamide and its modified derivatives against EGFR and VEGFR-2 in the treatment of triple-negative cancer via in silico approach Nureni IpinlojuAbdulwasiu IbrahimOluwatoba Emmanuel Oyeneyin Original Paper 26 April 2023 Article: 159
Adsorption of lanthanide double-decker phthalocyanines on single-walled carbon nanotubes: structural changes and electronic properties as studied by density functional theory Lina M. Bolívar-PinedaCarlos Uriel Mendoza-DomínguezVladimir A. Basiuk Original Paper Open access 26 April 2023 Article: 158
Correction to: Complementary base pair interactions between different rare tautomers of the second‑generation artificial genetic alphabets N. R. JenaP. DasP. K. Shukla Correction 25 April 2023 Article: 157
Identification of CYP3A4 inhibitors as potential anti-cancer agents using pharmacoinformatics approach Pravin J. WanjariAsutosh RathPrasad V. Bharatam Original Paper 25 April 2023 Article: 156
Binding affinity improvement analysis of multiple-mutant Omicron on 2019-nCov to human ACE2 by in silico predictions Bo LiJindan GuoYubao Chen Original Paper Open access 24 April 2023 Article: 155
Correction to: DFT study of sertraline hydrochloride antidepressant drug H. A. Rahnamaye AliabadB. MahdaviZ. Choopani Correction 24 April 2023 Article: 154
Investigation of the inhibitory behavior of XFE and mitoxantrone molecules in interaction with AKT1 protein: a molecular dynamics simulation study Mohammad Reza AmiranMajid TaghdirFarzane Abasi Joozdani Original Paper 22 April 2023 Article: 153
Designing Y-shaped two-dimensional (2D) polymer-based donor materials with addition of end group acceptors for organic and perovskite solar cells Shanza HameedShehla GulJaved Iqbal Original Paper 22 April 2023 Article: 152
Radial distribution and hydrogen bonded network graphs of alcohol-aniline binary mixture U. AbdulkareemThejus R. KarthaV. Madhurima Original Paper 21 April 2023 Article: 151
Adsorption characteristics of sulfonamide antibiotic molecules on carbon nanotube and the effects of environment Yang WuSha-Sha LiuLai-cai Li Original Paper 20 April 2023 Article: 150
Nanoresonator vibrational behaviour analysis of single- and double-layer graphene with atomic vacancy and pinhole defects Manisha MakwanaAjay M Patel Original Paper 19 April 2023 Article: 149
Correction to: ProFuMCell and ProModb: Web services for analyzing interaction‑based functionally localized protein modules in a cell Barnali DasPralay Mitra Correction 19 April 2023 Article: 148
Alkali metal-doped borospherenes M@C4B32 (M = K, Na, and Li) as a highly efficient alternative for the drug delivery Masoumeh Shabani GokehAlireza AfradiSarah Kamil Abbood Original Paper 17 April 2023 Article: 147
Study of the cross-linking density effect on the mechanical properties of h-BNNS reinforced epoxy nanocomposite part-1: a molecular dynamics simulation Neetu ChaudharyMithilesh K. Dikshit Original Paper 17 April 2023 Article: 146
Effect of ZnO dimers on the thermoelectric performance of armchair graphene nanoribbons Fouad N. AjeelAli ben Ahmed Original Paper 17 April 2023 Article: 145
DFT study of sertraline hydrochloride antidepressant drug H. A. Rahnamaye AliabadB. MahdaviZ. Choopani Original Paper 17 April 2023 Article: 144
Ligand-based 3D pharmacophore modeling, virtual screening, and molecular dynamic simulation of potential smoothened inhibitors Alireza Mohebbi Original Paper 17 April 2023 Article: 143
Theoretical investigation of Aryl/Alkyl halide reduction with hydrated electrons from energy and AIMD aspects Kaixin LiZhanghao ChenRan Hong Original Paper 15 April 2023 Article: 142
Discovery and design of dual inhibitors targeting Sphk1 and Sirt1 Jin LiuHui-lin ZhaoCong-min Kang Original Paper 14 April 2023 Article: 141
DFT study of adsorbing SO2, NO2, and NH3 gases based on pristine and carbon-doped Al24N24 nanocages R. A. TahaA. S. ShalabiK. A. Soliman Original Paper Open access 14 April 2023 Article: 140
Exploring the role of 2D-C2N monolayers in potassium ion batteries Mustafa M. KadhimNasier SadoonAhmed Mahdi Rheima Original Paper 14 April 2023 Article: 139
Exploring potential SARS-CoV-2 Mpro non-covalent inhibitors through docking, pharmacophore profile matching, molecular dynamic simulation, and MM-GBSA Yunfan ShiLiting DongXianping Ding Original Paper 13 April 2023 Article: 138
High-order harmonic generation from aligned HCN molecules under orthogonally and linearly polarized two-color laser fields A. M. Koushki Original Paper 13 April 2023 Article: 137
Structural and theoretical study of π-stacking interactions in new complexes based on CuCl2 and 3-sulfonamide-substituted imidazo[2,1-b]thiazoles T. N. BorodinaV. I. SmirnovI. B. Rozentsveig Original Paper 12 April 2023 Article: 136
Crystal morphology prediction of CL-20 and 1,4-DNI co-crystal at different temperatures Xing LiLiang SongXue-Hai Ju Original Paper 12 April 2023 Article: 135
Effects of temperature and microwave on the stability of the blast effector complex APikL2A/sHMA25 as determined by molecular dynamics analyses Ling ZhaoTing ZhangTiancong Ren Original Paper 11 April 2023 Article: 134
The influence of single carbon atom impurity on the electronic transport of (6, 3) two side-closed single-walled boron nitride nanotubes Ali Mohammad YadollahiMohammad Reza Niazian Original Paper 10 April 2023 Article: 133
Modeling the role of charged residues in thermophilic proteins by rotamer and dynamic cross correlation analysis Fernanda SucharskiGloria GalloMartin Würtele Original Paper 10 April 2023 Article: 132
3D-QSAR, molecular docking, and molecular dynamics analysis of dihydrodiazaindolone derivatives as PARP-1 inhibitors Jing ZhaoNa YuMao Shu Original Paper 05 April 2023 Article: 131
In silico identification and molecular dynamic simulations of derivatives of 6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide against main protease 3CLpro of SARS-CoV-2 viral infection Prashasti SinhaAnil Kumar Yadav Original Paper 05 April 2023 Article: 130
Molecular modeling for sensing of cisplatin drug by graphdiyne: electronic study via DFT Mustafa M. KadhimAli TahaAhmed Mahdi Rheima Original Paper 05 April 2023 Article: 129
Identification of EGFR inhibitors as potential agents for cancer therapy: pharmacophore-based modeling, molecular docking, and molecular dynamics investigations Mojeed Ayoola AshiruSherif Olabisi OgunyemiAyodeji Oluwadamilare Adeyemi Original Paper 04 April 2023 Article: 128
Molecular dynamics simulation of mechanical properties of carbon nanotube reinforced cellulose Kecheng LiDewei Qi Original Paper 04 April 2023 Article: 127
Regulating the photophysical properties of ESIPT-based fluorescent probes by functional group substitution: a DFT/TDDFT study Hongda CaiHui LuDongmei Zhao Original Paper 04 April 2023 Article: 126
Complementary base pair interactions between different rare tautomers of the second-generation artificial genetic alphabets N. R. JenaP. DasP. K. Shukla Original Paper 04 April 2023 Article: 125