Works matching IS 16102940 AND DT 2022 AND VI 28 AND IP 9
Results: 44
Interaction of glucosamine with uracil and thymine: a computational study.
- Published in:
- Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05291-9
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- Publication type:
- Article
Identification of natural inhibitors to inhibit C. acnes lipase through docking and simulation studies.
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- Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05289-3
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- Article
Study the nature of interaction between 5-Fluorouracil anti-cancer drug and borospherene.
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- Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05287-5
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- Article
Natural inhibitors of SARS-CoV-2 main protease: structure based pharmacophore modeling, molecular docking and molecular dynamic simulation studies.
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- Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05286-6
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- Article
CB1 as a novel target for Ginkgo biloba's terpene trilactone for controlling chemotherapy-induced peripheral neuropathy (CIPN).
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- Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05284-8
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- Publication type:
- Article
High electron mobility due to extra π-conjugation in the end-capped units of non-fullerene acceptor molecules: a DFT/TD-DFT-based prediction.
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- Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05283-9
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- Publication type:
- Article
Brueckner Doubles variation of W1 theory (W1BD) adapted to pseudopotential: W1BDCEP theory.
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- Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05281-x
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- Publication type:
- Article
Stability mechanism of SiO<sub>2</sub>/SDS dispersion for foam flooding in hydrocarbon reservoirs: experimental research and molecular simulation.
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- Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05277-7
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- Publication type:
- Article
Adsorbate-adsorbent potential energy function from second virial coefficient data: a non-linear Hopfield Neural Network approach.
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- Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05274-w
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- Article
Structural and vibrational investigation of Cis–Trans isomers of potent insecticide allethrin.
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- Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05272-y
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- Publication type:
- Article
Protein secondary structure assignment using residual networks.
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- Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05271-z
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- Publication type:
- Article
Butein as a potential binder of human ACE2 receptor for interfering with SARS-CoV-2 entry: a computer-aided analysis.
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- Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05270-0
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- Publication type:
- Article
Influence of the interatomic repulsive hardness on the microstructure and dynamics of CuZr metallic glasses.
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- Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05269-7
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- Publication type:
- Article
Utilization of boron carbide nanosheet in the recognition cathinone drug concentration in the human body.
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- Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05268-8
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- Publication type:
- Article
Molecular dynamics simulations of a central nervous system-penetrant drug AZD3759 with lipid bilayer.
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- Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05266-w
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- Publication type:
- Article
Recent advances in theoretical studies on transition-metal–catalyzed regioselective C-H functionalization of indoles.
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- 2022
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- Publication type:
- Literature Review
A DFT study of the adsorption of O<sub>2</sub> and [Fe(H<sub>2</sub>O)<sub>2</sub>(OH)<sub>3</sub>] on the (001) and (112) surfaces of chalcopyrite.
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- Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05263-z
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- Publication type:
- Article
Explaining the interaction of mangiferin with MMP-9 and NF-ƙβ: a computational study.
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- Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05260-2
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- Publication type:
- Article
Investigation of the electronic structural and optical properties of CH<sub>3</sub>NH<sub>3</sub>HgI<sub>3</sub> crystal.
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- Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05259-9
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- Publication type:
- Article
A DFT study of the interaction of aspirin, paracetamol and caffeine with one water molecule.
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- Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05258-w
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- Publication type:
- Article
Atomic excited states and the related energy levels.
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- Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05257-x
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- Publication type:
- Article
Identification of missense SNP-mediated mutations in the regulatory sites of aldose reductase (ALR2) responsible for treatment failure in diabetic complications.
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- Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05256-y
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- Publication type:
- Article
Comment on "Computational study of H2S adsorption on the pristine and transitional metal-doped phosphorene".
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- Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05255-z
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- Publication type:
- Article
Understanding gilteritinib resistance to FLT3-F691L mutation through an integrated computational strategy.
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- Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05254-0
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- Publication type:
- Article
Quantum mechanical study of interactions between sunscreen ingredients and nucleotide bases.
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- Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05253-1
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- Publication type:
- Article
In silico study of tacrine and acetylcholine binding profile with human acetylcholinesterase: docking and electronic structure.
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- Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05252-2
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- Publication type:
- Article
Unveiling the effect of 2D silagraphene structural diversity on electronic properties: DFT, DOS, and ELF studies.
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- Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05251-3
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- Publication type:
- Article
Electronic, non-linear optical, optoelectronic, and thermodynamic properties of undoped and doped bis (ethylenedithio) tetraselenafulvalene (BETS) (C<sub>10</sub>H<sub>8</sub>S<sub>4</sub>Se<sub>4</sub>) molecule: first study using ab initio investigation
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- Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05250-4
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- Publication type:
- Article
Adsorption of thiotepa anticancer drugs on the C<sub>3</sub>N nanotube as promising nanocarriers for drug delivery.
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- Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05248-y
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- Publication type:
- Article
Noncovalent interactions between benzochalcogenadiazoles and nitrogen bases.
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- Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05247-z
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- Publication type:
- Article
Structural transformation of methyl urotropine perchlorate under high pressure.
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- Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05246-0
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- Publication type:
- Article
Predicting protection capacities of pyrimidine-based corrosion inhibitors for mild steel/HCl interface using linear and nonlinear QSPR models.
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- Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05245-1
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- Publication type:
- Article
Determination of the standard enthalpy of formation of iodine compounds through the G2 and G3(MP2)//B3-SBK theories.
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- Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05243-3
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- Publication type:
- Article
Formation of phosphorus monoxide through the P(4S)+O2(3Σ-)→O(3P)+PO(2Π) reaction.
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- Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05242-4
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- Publication type:
- Article
Comparison among several vibronic coupling methods.
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- Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05230-8
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- Publication type:
- Article
Experimental and theoretical studies of the influence of alkyl groups on the photovoltaic properties of (E)-6-((2, 3-dihydroxylnaphthalene)diazenyl)-1H-benzoisoquinoline-1,3-dione-based organic solar cell.
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- Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05228-2
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- Publication type:
- Article
Spirothienoquinoline-based acceptor molecular systems for organic solar cell applications: DFT investigation.
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- Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05226-4
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- Publication type:
- Article
Pharmacophore-based virtual screening from phytocannabinoids as antagonist r-CB1.
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- Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05219-3
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- Publication type:
- Article
The Conversation on Non-Covalent Interactions: an introduction.
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- Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05192-x
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- Publication type:
- Article
Journal of molecular modeling conversations.
- Published in:
- 2022
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- Publication type:
- Editorial
Physical mechanisms of intermolecular interactions from symmetry-adapted perturbation theory.
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- Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05190-z
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- Publication type:
- Article
The Importance of Electrostatics and Polarization for Noncovalent Interactions: Ionic Hydrogen Bonds vs Ionic Halogen Bonds.
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- Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05189-6
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- Publication type:
- Article
Non-covalent interactions from a Quantum Chemical Topology perspective.
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- Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05188-7
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- Publication type:
- Article
The roles of charge transfer and polarization in non-covalent interactions: a perspective from ab initio valence bond methods.
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- Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05187-8
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- Publication type:
- Article