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                             44 results found
no title author magazine year volume issue page(s) type
1 Adsorption characteristics of sulfonamide antibiotic molecules on carbon nanotube and the effects of environment Wu, Yang
29 5 article
2 Adsorption of lanthanide double-decker phthalocyanines on single-walled carbon nanotubes: structural changes and electronic properties as studied by density functional theory Bolívar-Pineda, Lina M.
29 5 article
3 Binding affinity improvement analysis of multiple-mutant Omicron on 2019-nCov to human ACE2 by in silico predictions Li, Bo
29 5 article
4 Bioprospecting phytochemicals of Rosmarinus officinalis L. for targeting SARS-CoV-2 main protease (Mpro): a computational study Patel, Unnati
29 5 article
5 Complementary base pair interactions between different rare tautomers of the second-generation artificial genetic alphabets Jena, N. R.
29 5 article
6 Correction to: Complementary base pair interactions between different rare tautomers of the second‑generation artificial genetic alphabets Jena, N. R.
29 5 article
7 Correction to: DFT study of sertraline hydrochloride antidepressant drug Rahnamaye Aliabad, H. A.
29 5 article
8 Correction to: ProFuMCell and ProModb: Web services for analyzing interaction‑based functionally localized protein modules in a cell Das, Barnali
29 5 article
9 Crystal morphology prediction of CL-20 and 1,4-DNI co-crystal at different temperatures Li, Xing
29 5 article
10 Designing Y-shaped two-dimensional (2D) polymer-based donor materials with addition of end group acceptors for organic and perovskite solar cells Hameed, Shanza
29 5 article
11 DFT study of adsorbing SO2, NO2, and NH3 gases based on pristine and carbon-doped Al24N24 nanocages Taha, R. A.
29 5 article
12 DFT study of sertraline hydrochloride antidepressant drug Aliabad, H. A. Rahnamaye
29 5 article
13 Discovery and design of dual inhibitors targeting Sphk1 and Sirt1 Liu, Jin
29 5 article
14 Diving into the optoelectronic properties of Cu(II) and Zn(II) curcumin complexes: a DFT and wavefunction benchmark Corrêa, Raissa Lohanna Gomes Quintino
29 5 article
15 3D-QSAR, molecular docking, and molecular dynamics analysis of dihydrodiazaindolone derivatives as PARP-1 inhibitors Zhao, Jing
29 5 article
16 Effect of ZnO dimers on the thermoelectric performance of armchair graphene nanoribbons Ajeel, Fouad N.
29 5 article
17 Effects of temperature and microwave on the stability of the blast effector complex APikL2A/sHMA25 as determined by molecular dynamics analyses Zhao, Ling
29 5 article
18 Exploring potential SARS-CoV-2 Mpro non-covalent inhibitors through docking, pharmacophore profile matching, molecular dynamic simulation, and MM-GBSA Shi, Yunfan
29 5 article
19 Exploring the role of 2D-C2N monolayers in potassium ion batteries Kadhim, Mustafa M.
29 5 article
20 High-order harmonic generation from aligned HCN molecules under orthogonally and linearly polarized two-color laser fields Koushki, A. M.
29 5 article
21 Identification of CYP3A4 inhibitors as potential anti-cancer agents using pharmacoinformatics approach Wanjari, Pravin J.
29 5 article
22 Identification of EGFR inhibitors as potential agents for cancer therapy: pharmacophore-based modeling, molecular docking, and molecular dynamics investigations Ashiru, Mojeed Ayoola
29 5 article
23 Inhibitory behavior and adsorption of asparagine dipeptide amino acid on the Fe(111) surface Hussein, Alaa Mohammed
29 5 article
24 Insight into the addition reactions of stannylenoid H2SnLiF with ethylene Wu, Shuo
29 5 article
25 In silico and experimental methods for designing a potent anticancer arazyme-herceptin fusion protein in HER2-positive breast cancer Rahmani, Farideh
29 5 article
26 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 Sinha, Prashasti
29 5 article
27 Investigation of the inhibitory behavior of XFE and mitoxantrone molecules in interaction with AKT1 protein: a molecular dynamics simulation study Amiran, Mohammad Reza
29 5 article
28 Ligand-based 3D pharmacophore modeling, virtual screening, and molecular dynamic simulation of potential smoothened inhibitors Mohebbi, Alireza
29 5 article
29 Modeling the role of charged residues in thermophilic proteins by rotamer and dynamic cross correlation analysis Sucharski, Fernanda
29 5 article
30 Molecular dynamics simulation of mechanical properties of carbon nanotube reinforced cellulose Li, Kecheng
29 5 article
31 Molecular modeling for sensing of cisplatin drug by graphdiyne: electronic study via DFT Kadhim, Mustafa M.
29 5 article
32 Nanoresonator vibrational behaviour analysis of single- and double-layer graphene with atomic vacancy and pinhole defects Makwana, Manisha
29 5 article
33 On the coordination chemistry of a bacterial siderophore cepabactin from a theoretical perspective Antony, Arsha
29 5 article
34 Pressure effect on the physical, mechanical, and thermal properties of ternary halide perovskite AgCaCl3: a first-principles study Boucherdoud, Ahmed
29 5 article
35 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 Ipinloju, Nureni
29 5 article
36 Radial distribution and hydrogen bonded network graphs of alcohol-aniline binary mixture Abdulkareem, U.
29 5 article
37 Regulating the photophysical properties of ESIPT-based fluorescent probes by functional group substitution: a DFT/TDDFT study Cai, Hongda
29 5 article
38 RETRACTED ARTICLE: Alkali metal-doped borospherenes M@C4B32 (M = K, Na, and Li) as a highly efficient alternative for the drug delivery Shabani Gokeh, Masoumeh
29 5 article
39 Structural and theoretical study of π-stacking interactions in new complexes based on CuCl2 and 3-sulfonamide-substituted imidazo[2,1-b]thiazoles Borodina, T. N.
29 5 article
40 Structural, thermochemical and kinetic insights on the pyrolysis of diketene to produce ketene Poudel, Pitambar
29 5 article
41 Study of the cross-linking density effect on the mechanical properties of h-BNNS reinforced epoxy nanocomposite part-1: a molecular dynamics simulation Chaudhary, Neetu
29 5 article
42 Sulfonamide derived from anacardic acid as potential antichagasic: a theoretical approach based on molecular docking, molecular dynamics, and density functional theory calculations da Silva, Leonardo P.
29 5 article
43 The influence of single carbon atom impurity on the electronic transport of (6, 3) two side-closed single-walled boron nitride nanotubes Yadollahi, Ali Mohammad
29 5 article
44 Theoretical investigation of Aryl/Alkyl halide reduction with hydrated electrons from energy and AIMD aspects Li, Kaixin
29 5 article
                             44 results found
 
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