Results: 31
Catalytic isomerization of glucose to fructose over organic ligands: a DFT study.
- Published in:
- Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05439-7
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- Article
Corrosion inhibition mechanism of imidazole ionic liquids with high temperature in 20% HCl solution.
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- Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05436-w
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- Article
High-performance non-fullerene acceptor-analogues designed from dithienothiophen [3,2-b]-pyrrolobenzothiadiazole (TPBT) donor materials.
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- Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05435-x
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- Article
Nowotny-Juza phase KBeX (X = N, P, As, Sb, and Bi) half-Heusler compounds: applicability in photovoltaics and thermoelectric generators.
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- Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05433-z
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- Article
Boron-doped armchair germanene nanoribbons with a width of six atoms in an external field: a DFT study.
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- Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05430-2
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- Article
Insights into pralsetinib resistance to the non-gatekeeper RET kinase G810C mutation through molecular dynamics simulations.
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- Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05429-9
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- Article
Molecular dynamics-based insight of VEGFR-2 kinase domain: a combined study of pharmacophore modeling and molecular docking and dynamics.
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- Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05427-x
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- Article
Analysis of the protection of copper corrosion by using amino acid inhibitors.
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- Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05424-0
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- Article
Regulation of external electric field on the high-energy polynitrogen compound 1,5-diaminotetrazole-4 N-oxide.
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- Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05423-1
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- Article
Studies of the symmetric binding mode of daclatasvir and analogs using a new homology model of HCV NS5A GT-4a.
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- Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05420-4
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- Article
Design of short peptides and peptide amphiphiles as collagen mimics and an investigation of their interactions with collagen using molecular dynamics simulations and docking studies.
- Published in:
- Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05419-x
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- Article
Mechanism of Erzhiwan in treating osteoporosis based on molecular docking technology and molecular dynamics simulation.
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- Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05418-y
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- Article
Adsorption of ammonia on ZrO<sub>x</sub>-modified graphene nanoribbon: a first-principle investigation.
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- Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05417-z
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- Article
A new insight on the NO–CO reaction at the electronic level: homogeneous, E-R, and L–H mechanisms.
- Published in:
- Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05416-0
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- Article
The intermolecular interactions of ammonia with chlorine and bromine oxides: a theoretical study.
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- Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05415-1
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- Article
Design of derivatives of FOX-7-based new four-member heterocyclic insensitive high energy density molecules: a theoretical prospectives.
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- Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05414-2
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- Article
Improved docking of peptides and small molecules in iMOLSDOCK.
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- Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05413-3
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- Article
Analysis of phase stability, elastic, electronic, thermal, and optical properties of Sc<sub>1-x</sub>Y<sub>x</sub>N via ab initio methods.
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- Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05412-4
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- Article
Insight into the nature of the noncovalent interactions of furan, pyridine, and pyrazine with AtX.
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- Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05411-5
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- Article
Utility of boron carbide nanotube for removal of Eriochrome blue black from wastewater: a DFT study.
- Published in:
- Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05410-6
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- Article
Exploration of natural product database for the identification of potent inhibitor against IDH2 mutational variants for glioma therapy.
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- Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05409-z
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- Article
Computational investigation on the effect of the lysine 2-hydroxyisobutyrylation on argininosuccinate synthetase 1 conformational dynamics in Botrytis cinerea.
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- Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05408-0
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- Article
Amentoflavone and methyl hesperidin, novel lead molecules targeting epitranscriptomic modulator in acute myeloid leukemia: in silico drug screening and molecular dynamics simulation approach.
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- Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05407-1
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- Article
Comparative antibacterial analysis of the anthraquinone compounds based on the AIM theory, molecular docking, and dynamics simulation analysis.
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- Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05406-2
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- Article
Silico analysis of the target and possible mechanism of lomustine in the treatment of primary glioblastoma.
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- Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05405-3
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- Article
Quasi-planar Co atom-doped boron cluster: CoB<sub>19</sub><sup>2−</sup>.
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- Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05404-4
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- Article
Efficient and tunable enhancement of NLO performance for indaceno-based donor moiety in A-π-D-π-D-π-A type first DSSC design by end-capped acceptors.
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- Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05402-6
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- Article
Designing of gigantic first-order hyperpolarizability molecules via joining the promising organic fragments: a DFT study.
- Published in:
- Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05401-7
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- Article
Resonance structure contributions, flexibility, and frontier molecular orbitals (HOMO–LUMO) of pelargonidin, cyanidin, and delphinidin throughout the conformational space: application to antioxidant and antimutagenic activities.
- Published in:
- Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05392-5
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- Article
Optoelectrical, electronic, and thermodynamic DFT study of a carbon nanoring and its derivative: application as active layer material in organic solar cell performance improvement and nonlinear optics.
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- Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05384-5
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- Article
On the ability of machine learning methods to discover novel scaffolds.
- Published in:
- Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05359-6
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- Article