Works matching IS 16102940 AND DT 2023 AND VI 29 AND IP 5
Results: 44
Pressure effect on the physical, mechanical, and thermal properties of ternary halide perovskite AgCaCl<sub>3</sub>: a first-principles study.
- Published in:
- Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05573-w
- By:
- Publication type:
- Article
Structural, thermochemical and kinetic insights on the pyrolysis of diketene to produce ketene.
- Published in:
- Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05572-x
- By:
- Publication type:
- Article
Bioprospecting phytochemicals of Rosmarinus officinalis L. for targeting SARS-CoV-2 main protease (M<sup>pro</sup>): a computational study.
- Published in:
- Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05569-6
- By:
- Publication type:
- Article
Correction to: DFT study of sertraline hydrochloride antidepressant drug.
- Published in:
- 2023
- By:
- Publication type:
- Correction Notice
Sulfonamide derived from anacardic acid as potential antichagasic: a theoretical approach based on molecular docking, molecular dynamics, and density functional theory calculations.
- Published in:
- Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05566-9
- By:
- Publication type:
- Article
On the coordination chemistry of a bacterial siderophore cepabactin from a theoretical perspective.
- Published in:
- Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05565-w
- By:
- Publication type:
- Article
Correction to: Complementary base pair interactions between different rare tautomers of the second‑generation artificial genetic alphabets.
- Published in:
- 2023
- By:
- Publication type:
- Correction Notice
In silico and experimental methods for designing a potent anticancer arazyme-herceptin fusion protein in HER2-positive breast cancer.
- Published in:
- Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05562-z
- By:
- Publication type:
- Article
Insight into the addition reactions of stannylenoid H<sub>2</sub>SnLiF with ethylene.
- Published in:
- Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05561-0
- By:
- Publication type:
- Article
Diving into the optoelectronic properties of Cu(II) and Zn(II) curcumin complexes: a DFT and wavefunction benchmark.
- Published in:
- Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05560-1
- By:
- Publication type:
- Article
Adsorption characteristics of sulfonamide antibiotic molecules on carbon nanotube and the effects of environment.
- Published in:
- Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05559-8
- By:
- Publication type:
- Article
Radial distribution and hydrogen bonded network graphs of alcohol-aniline binary mixture.
- Published in:
- Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05558-9
- By:
- Publication type:
- Article
Adsorption of lanthanide double-decker phthalocyanines on single-walled carbon nanotubes: structural changes and electronic properties as studied by density functional theory.
- Published in:
- Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05557-w
- By:
- Publication type:
- Article
Designing Y-shaped two-dimensional (2D) polymer-based donor materials with addition of end group acceptors for organic and perovskite solar cells.
- Published in:
- Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05556-x
- By:
- Publication type:
- Article
Inhibitory behavior and adsorption of asparagine dipeptide amino acid on the Fe(111) surface.
- Published in:
- Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05555-y
- By:
- Publication type:
- Article
Correction to: ProFuMCell and ProModb: Web services for analyzing interaction‑based functionally localized protein modules in a cell.
- Published in:
- 2023
- By:
- Publication type:
- Correction Notice
Theoretical investigation of Aryl/Alkyl halide reduction with hydrated electrons from energy and AIMD aspects.
- Published in:
- Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05553-0
- By:
- Publication type:
- Article
Study of the cross-linking density effect on the mechanical properties of h-BNNS reinforced epoxy nanocomposite part-1: a molecular dynamics simulation.
- Published in:
- Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05552-1
- By:
- Publication type:
- Article
Discovery and design of dual inhibitors targeting Sphk1 and Sirt1.
- Published in:
- Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05551-2
- By:
- Publication type:
- Article
Effects of temperature and microwave on the stability of the blast effector complex APikL2A/sHMA25 as determined by molecular dynamics analyses.
- Published in:
- Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05550-3
- By:
- Publication type:
- Article
Structural and theoretical study of π-stacking interactions in new complexes based on CuCl<sub>2</sub> and 3-sulfonamide-substituted imidazo[2,1-b]thiazoles.
- Published in:
- Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05549-w
- By:
- Publication type:
- Article
Alkali metal-doped borospherenes M@C<sub>4</sub>B<sub>32</sub> (M = K, Na, and Li) as a highly efficient alternative for the drug delivery.
- Published in:
- Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05548-x
- By:
- Publication type:
- Article
DFT study of adsorbing SO<sub>2</sub>, NO<sub>2</sub>, and NH<sub>3</sub> gases based on pristine and carbon-doped Al<sub>24</sub>N<sub>24</sub> nanocages.
- Published in:
- Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05547-y
- By:
- Publication type:
- Article
Nanoresonator vibrational behaviour analysis of single- and double-layer graphene with atomic vacancy and pinhole defects.
- Published in:
- Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05546-z
- By:
- Publication type:
- Article
Effect of ZnO dimers on the thermoelectric performance of armchair graphene nanoribbons.
- Published in:
- Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05545-0
- By:
- Publication type:
- Article
High-order harmonic generation from aligned HCN molecules under orthogonally and linearly polarized two-color laser fields.
- Published in:
- Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05544-1
- By:
- Publication type:
- Article
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.
- Published in:
- Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05543-2
- By:
- Publication type:
- Article
Molecular dynamics simulation of mechanical properties of carbon nanotube reinforced cellulose.
- Published in:
- Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05542-3
- By:
- Publication type:
- Article
Regulating the photophysical properties of ESIPT-based fluorescent probes by functional group substitution: a DFT/TDDFT study.
- Published in:
- Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05541-4
- By:
- Publication type:
- Article
DFT study of sertraline hydrochloride antidepressant drug.
- Published in:
- Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05540-5
- By:
- Publication type:
- Article
Exploring the role of 2D-C<sub>2</sub>N monolayers in potassium ion batteries.
- Published in:
- Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05539-y
- By:
- Publication type:
- Article
Identification of CYP3A4 inhibitors as potential anti-cancer agents using pharmacoinformatics approach.
- Published in:
- Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05538-z
- By:
- Publication type:
- Article
Complementary base pair interactions between different rare tautomers of the second-generation artificial genetic alphabets.
- Published in:
- Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05537-0
- By:
- Publication type:
- Article
Binding affinity improvement analysis of multiple-mutant Omicron on 2019-nCov to human ACE2 by in silico predictions.
- Published in:
- Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05536-1
- By:
- Publication type:
- Article
In silico identification and molecular dynamic simulations of derivatives of 6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide against main protease 3CL<sup>pro</sup> of SARS-CoV-2 viral infection.
- Published in:
- Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05535-2
- By:
- Publication type:
- Article
Exploring potential SARS-CoV-2 Mpro non-covalent inhibitors through docking, pharmacophore profile matching, molecular dynamic simulation, and MM-GBSA.
- Published in:
- Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05534-3
- By:
- Publication type:
- Article
Ligand-based 3D pharmacophore modeling, virtual screening, and molecular dynamic simulation of potential smoothened inhibitors.
- Published in:
- Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05532-5
- By:
- Publication type:
- Article
Identification of EGFR inhibitors as potential agents for cancer therapy: pharmacophore-based modeling, molecular docking, and molecular dynamics investigations.
- Published in:
- Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05531-6
- By:
- Publication type:
- Article
Crystal morphology prediction of CL-20 and 1,4-DNI co-crystal at different temperatures.
- Published in:
- Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05528-1
- By:
- Publication type:
- Article
The influence of single carbon atom impurity on the electronic transport of (6, 3) two side-closed single-walled boron nitride nanotubes.
- Published in:
- Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05493-9
- By:
- Publication type:
- Article
3D-QSAR, molecular docking, and molecular dynamics analysis of dihydrodiazaindolone derivatives as PARP-1 inhibitors.
- Published in:
- Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05525-4
- By:
- Publication type:
- Article
Investigation of the inhibitory behavior of XFE and mitoxantrone molecules in interaction with AKT1 protein: a molecular dynamics simulation study.
- Published in:
- Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05520-9
- By:
- Publication type:
- Article
Modeling the role of charged residues in thermophilic proteins by rotamer and dynamic cross correlation analysis.
- Published in:
- Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05490-y
- By:
- Publication type:
- Article
Molecular modeling for sensing of cisplatin drug by graphdiyne: electronic study via DFT.
- Published in:
- Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05511-w
- By:
- Publication type:
- Article