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