JOURNAL OF MOLECULAR MODELING (ONLINE)
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A PLS study on the psychotropic activity for a series of cannabinoid compounds.
29:01-23.
2023-01-01
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Ab initio study of water anchored in graphene pristine and vacancy-type defects.
29:-----.
2023-01-01
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Antioxidant capacity of simplified oxygen heterocycles and proposed derivatives by theoretical calculations.
29:232.
2023-01-01
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Biotransformation of 1-nitro-2-phenylethane $$longrightarrow $$ 2-phenylethanol from fungi species of the Amazon biome: an experimental and theoretical analysis.
29:223-242.
2023-01-01
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Chaos and resonances in the classical scattering of a positron by a model diatomic molecule.
29:65.
2023-01-01
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Comparative analysis of the reactivity of anthocyanidins, leucoanthocyanidins, and flavonols using a quantum chemistry approach.
29:93.
2023-01-01
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DFT and TD-DFT study of hydrogen bonded complexes of aspartic acid and n water (n-=-1 and 2).
29:94.
2023-01-01
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Distributed functional-group polarizabilities in polypeptides and peptide clusters toward accurate prediction of electro-optical properties of biomacromolecules.
29:1-12.
2023-01-01
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Diving into the optoelectronic properties of Cu(II) and Zn(II) curcumin complexes: a DFT and wavefunction benchmark.
29:165-xx.
2023-01-01
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Effect of preprocessing and simulation parameters on the performance of molecular docking studies.
29:251.
2023-01-01
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Electronic and dynamical properties of non-covalent diatomic aggregates formed by He with neutral and ionic Li and Be.
29:190-xx.
2023-01-01
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Estimating hydroxyl/epoxy ratio in graphene oxide through adsorption experiment and semiempirical GFN2-xTB quantum method.
29:1-12.
2023-01-01
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Evaluation interaction of graphene oxide with heparin for antiviral blockade: a study of ab initio simulations, molecular docking, and experimental analysis.
29:--.
2023-01-01
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Evaluation of autophagy inhibition to combat cancer: (vanadium complex)-protein interactions, parameterization, and validation of a new force field.
29:1-140.
2023-01-01
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Fragmentation route of doubly ionized benzene, aniline, and nitroanilines monomers using a novel protocol from density functional theory and QTAIM.
29:53-12.
2023-01-01
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Hydrogen Physisorption on the (BeO)n , B2H4(Be,Ti), and B6Ti3 Metal Clusters: A Computational Study of Energies and Atomic Charges.
29:1-8.
2023-01-01
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Modeling the role of charged residues in thermophilic proteins by rotamer and dynamic cross correlation analysis.
29:10 April 2023.
2023-01-01
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Molecular modeling study of natural products as potential bioactive compounds against SARS-CoV-2.
29:1-9.
2023-01-01
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Möbius carbon nanobelts interacting with heavy metal nanoclusters.
29:277-288.
2023-01-01
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Novel octa-graphene-like structures based on GaP and GaAs.
29:202.
2023-01-01
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On the mechanical, electronic, and optical properties of the boron nitride analog for the recently synthesized biphenylene network: a DFT study.
29:1-10.
2023-01-01
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On the structural, electronic, and optical properties of L-histidine crystal: a DFT study.
29:1-x.
2023-01-01
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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.
29:159.
2023-01-01
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Reactivity properties of the HOSO and HSO2 isomers in liquid medium: a sequential Monte Carlo/quantum mechanics study.
29:189.
2023-01-01
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Relativistic four-component MRCISD+Q calculations of the six lowest valence states of molecular $$ ext {I}_{2}^{-}$$ anion including breit interactions.
29:207.
2023-01-01
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Studies on charge transfer of enalapril maleate: from solid-state to molecular dynamics.
29:1.
2023-01-01
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Sulfonamide derived from anacardic acid as potential antichagasic: a theoretical approach based on molecular docking, molecular dynamics, and density functional theory calculations.
29:1-18.
2023-01-01
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Theoretical and experimental study of the diastereoisomers (2S) and (2R)-naringenin-6-C-β-D-glucopyranoside obtained from Clitoria guianensis.
29:00-9.
2023-01-01
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Tweaking the conjugation effects on a pair of new triazene compounds by targeted deprotonation: a spectroscopic and theoretical overview.
1:1-1.
2023-01-01
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A DFT analysis of electronic, reactivity, and NLO responses of a reactive orange dye: the role of Hartree-Fock exchange corrections.
28:85-101.
2022-01-01
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A DFT study of the adsorption of O2 and [Fe(H2O)2(OH)3] on the (001) and (112) surfaces of chalcopyrite.
28:257.
2022-01-01
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A new Active Learning Approach for Adsorbate?Substrate Structural Elucidation in Silico.
28:1.
2022-01-01
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A new quinolinone-chalcone hybrid with potential antibacterial and herbicidal properties using in silico approaches.
28:1-17.
2022-01-01
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Accurate rate constants for elementary reactions of molecular hydrogen and carbon monoxide mixtures and the role of the H2 rich environment.
28:1-237.
2022-01-01
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Adsorbate-adsorbent potential energy function from second virial coefficient data: a non-linear Hopfield Neural Network approach.
28:286-x.
2022-01-01
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Ammonia quantum tunneling in cold rare-gas He and Ar clusters and factorial design approach for methodology evaluation.
28:293-306.
2022-01-01
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Antioxidant activity of eugenol and its acetyl and nitroderivatives: the role of quinone intermediates-a DFT approach of DPPH test.
28:1-15.
2022-01-01
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Atenolol-imprinted polymer: a DFT study.
28:177.
2022-01-01
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Brueckner Doubles variation of W1 theory (W1BD) adapted to pseudopotential: W1BDCEP theory.
28:284.
2022-01-01
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Co(II), Ni(II), and Zn(II) complexes based on new hybrid imine-pyrazole ligands: structural, spectroscopic, and electronic properties.
28:1-13.
2022-01-01
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Comparison among several vibronic coupling methods.
28:253.
2022-01-01
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Crystal growth, crystal structure determination, and computational studies of a new mixed (NH4)2Mn1-xZnx(SO4)2(H2O)6 Tutton salt.
28:341.
2022-01-01
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Determination of the standard enthalpy of formation of iodine compounds through the G2 and G3(MP2)//B3-SBK theories.
28:246.
2022-01-01
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Electronic structure and physicochemical properties of the metal and semimetal oxide nanoclusters.
28:1-8.
2022-01-01
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Essential features for antioxidant capacity of ascorbic acid (vitamin C).
28:1-8.
2022-01-01
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Exploring 129Xe NMR parameters for structural investigation of biomolecules: relativistic, solvent, and thermal effects.
28:372-381.
2022-01-01
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Formation of phosphorus monoxide through the $$mathbf {P}(^{4}S)+mathbf {O}_{mathbf {2}}(^{3}Sigma ^{-})
ightarrow mathbf {O}(^{3}P)+mathbf {PO}(^{2}Pi )$$ reaction.
28:259.
2022-01-01
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GCMC and electronic evaluation of pesticide capture by IRMOF systems.
28:316.
2022-01-01
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In silico study of tacrine and acetylcholine binding profile with human acetylcholinesterase: docking and electronic structure.
28:1-13.
2022-01-01
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Influence of the metal − support and metal − metal interactions on Pd nucleation and NO adsorption in a Pd4/γ-Al2O3 (110D) model.
28:394.
2022-01-01
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Infrared intensities of $$(B_{6}C)^{2-}$$: a true challenge for DFT methods.
28:301.
2022-01-01
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Insights into the value of statistical models, solvent, and relativistic effects for investigating Re complexes of 2-(4--aminophenyl)benzothiazole: a potential spectroscopic probe.
28:154-161.
2022-01-01
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Investigation of G4(MP2)-XK theory for antimony compounds? thermochemistry.
28:386.
2022-01-01
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Investigation of the structural dynamics of a knotted protein and its unknotted analog using molecular dynamics.
28:1-12.
2022-01-01
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Kinetic and thermodynamic investigations on the HF elimination reactions from neutral and ionized CF3CH2F.
28:1.
2022-01-01
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Long-range parameter optimization for a better description of potential energy surfaces using Density Functional Theory.
28:121.
2022-01-01
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Modeling studies on the role of vitamins B1 (thiamin), B3 (nicotinamide), B6 (pyridoxamine), and caffeine as potential leads for the drug design against COVID-19.
28:00.
2022-01-01
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Modelling the adsorption on oxidized carbon nanotubes using a statistical mechanics approach.
28:1-8.
2022-01-01
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Noncovalent interactions as a solution for the metal-free one-pot asymmetric synthesis of (S)-2-aryl-2,3-dihydro-4(1H)-quinolones.
28:369.
2022-01-01
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Partial radial distribution functions for a two-component glassy solid, GeSe$$_{3}$$, from scattering experimental data using an artificial intelligence framework.
28:99.
2022-01-01
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Pharmacophore-based virtual screening from phytocannabinoids as antagonist r-CB1.
28:00-000.
2022-01-01
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Reactivity and binding mode of disulfiram, its metabolites, and derivatives in SARS-CoV-2 PLpro: insights from computational chemistry studies.
28:353/.
2022-01-01
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Rethinking the MtInhA tertiary and quaternary structure flexibility: a molecular dynamics view.
28:1-7.
2022-01-01
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Revisiting the hydroxylation phenomenon of SiO2: a study through -hard-hard- and -soft-soft- interactions.
28:115.
2022-01-01
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SN2 versus E2 reactions in a complex microsolvated environment: theoretical analysis of the equilibrium and activation steps of a nucleophilic fluorination.
28:159.
2022-01-01
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Structural insights into the inhibition of the nsP2 protease from Chikungunya virus by molecular modeling approaches.
28:311-326.
2022-01-01
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Synthesis, characterization, and thermal and computational investigations of the l-histidine bis(fluoride) crystal.
28:1-11.
2022-01-01
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The effect of positional disorder and the Beer-Lambert law in organic photovoltaics.
28:330.
2022-01-01
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Theoretical analysis of the effects of counterions on the supramolecular arrangement of sulfamethoxazole.
28:1-15.
2022-01-01
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Theoretical study about the hydrogen abstraction reactions on methyl acetate on combustion conditions.
28:226.
2022-01-01
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Theoretical study of keto-enol tautomerism in 7-epi-clusianone by quantum chemical calculations of NMR chemical shifts.
28:1-245.
2022-01-01
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Understanding the reaction mechanism of the CO2 and cyclohexene oxide copolymerization catalyzed by zinc(II) and magnesium(II) catalysts: a DFT approach.
28:314.
2022-01-01
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Virtual screening and molecular dynamic study of potential new binders to mTOR.
28:315.
2022-01-01
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Virtual screening and repurposing of approved drugs targeting homoserine dehydrogenase from Paracoccidioides brasiliensis.
28:x.
2022-01-01
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ZORA Gaussian basis sets for Fr, Ra, and Ac.
28:334.
2022-01-01
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Zn-doping and oxygen vacancy effects on the reactivity and properties of monoclinic and tetragonal ZrO2: a DFT study.
28:358-367.
2022-01-01
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819 molecular knot: a theoretical analysis of the electronic structure using an ONIOM approach.
27:38-50.
2021-01-01
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A comparative theoretical mechanism on simplified flavonoid derivatives and isoxazolone analogous as Michael system inhibitor.
27:1-7.
2021-01-01
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A new isostructural halogenated chalcone with optical properties.
27:1-18.
2021-01-01
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A partial least squares and artificial neural network study for a series of arylpiperazines as antidepressant agents.
27:01.
2021-01-01
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A theoretical study to the loliolide molecule and its isomers: a study by circular dichroism, QTAIM, and NMR theoretical methods.
27:116-121.
2021-01-01
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Ab initio simulations of black and blue phosphorene functionalised with chemical groups for biomolecule anchoring.
27:1/349-11.
2021-01-01
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Accurate acid dissociation constant (pKa) calculation for the sulfachloropyridazine and similar molecules.
27:1-9.
2021-01-01
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Assessment of a numeric variational method for the solution of confined multielectron atoms.
27:212-220.
2021-01-01
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Bulk and surface theoretical investigation of Nb-doped δ-FeOOH as a promising bifunctional catalyst.
27:249.
2021-01-01
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Computational insights into the reactivity of chlorpyrifos and chlorpyrifos-methyl toward singlet oxygen.
27:10.1007/s00894-XX.
2021-01-01
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Computational structural, electronic and optical properties of the palmitic acid in its C form.
1:1-14.
2021-01-01
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Computational studies of polyurethanases from Pseudomonas.
27:46.
2021-01-01
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Condensed-phase relative Gibbs free energy and E/Z descriptors for 2-acetylthiophene and 2-acetylthiophene-N1-phenyl thiosemicarbazones.
27:101.
2021-01-01
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DFT calculations to investigate silver ions as a virucide from SARS-CoV-2.
27:01-9.
2021-01-01
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Density functional theory for the thermodynamic gas-phase investigation of butanol biofuel and its isomers mixed with gasoline and ethanol.
27:1-10.
2021-01-01
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Effect of SWCNT volume fraction on the viscosity of water-based nanofluids.
27:253-253(1-14).
2021-01-01
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Effect of ortho- and para-chlorine substitution on hydroxychlorochalcone.
27:1-22.
2021-01-01
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Energetic and electronic properties of NH3, NO2 and SO2 interacting with GaN nanotube: a DFT study.
27:234.
2021-01-01
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Fully relativistic study of polyatomic closed shell E121X3 (X = F, Cl, Br) molecules: effects of Gaunt interaction, relativistic effects and advantages of an exact-two component (X2C) hamiltonian.
27:262.
2021-01-01
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Identification of new BACE1 inhibitors for treating Alzheimer?s disease.
27:58.
2021-01-01
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Insights on a new sulfonamide chalcone with potential antineoplastic application.
27:1-15.
2021-01-01
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Interaction of glyphosate in matrices of cellulose and diethylaminoethyl cellulose biopolymers: theoretical viewpoint of the adsorption process.
27:1.
2021-01-01
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Investigation on the interaction behavior of afatinib, dasatinib, and imatinib docked to the BCR-ABL protein.
27:1-12.
2021-01-01
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Microcanonical insights into the physicochemical stability of the coformulation of insulin with amylin analogues.
27:1.
2021-01-01
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On the Stabilization of Carbynes Encapsulated in Penta-Graphene Nanotubes: a DFT Study.
27:318-326.
2021-01-01
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Polythiophene derivatives as chemical sensors: a DFT study on the influence of side groups.
27:1-13.
2021-01-01
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Potential activity of Linezolid against SARS-CoV-2 using electronic and molecular docking study.
27:1-11.
2021-01-01
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Probing the ground-state structural transition in small lithium clusters by quantum Monte Carlo simulations.
27:1-207-7.
2021-01-01
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Quantifying bond strengths via a Coulombic force model: application 7 to the impact sensitivity of nitrobenzene, nitrogen-rich nitroazole, 8 and non-aromatic nitramine molecules.
27:69.
2021-01-01
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Relativistic four-component MRCISD+Q calculations of the six lowest valence states of molecular F$_{2}^{-}$ anion including Breit interactions.
27:230.
2021-01-01
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Removal of hydrogen sulfide from a binary mixture with methane gas, using IRMOF-1: a theoretical investigation.
27:240.
2021-01-01
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Screening and testing potential inhibitors of sulphide gas production by sulphate-reducing bacteria.
27:1-12.
2021-01-01
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Structural insights into the biological activity of a thioxopyrimidine derivative.
27:73-79.
2021-01-01
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Sulfonated melanin derivatives: theoretical evaluation of local reactivities and chemical structures.
27:361.
2021-01-01
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The high stability of the three-helix bundle UBA domain of p62 protein as revealed by molecular dynamics simulations.
27:102-8.
2021-01-01
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The influence of the environment in chemical reactivity: the HCOOH formation from the H2O + CO reaction.
27:1-6.
2021-01-01
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Theoretical and experimental spectroscopic investigation of new Eu(III)-FOD complex containing 2-pyrrolidone ligand.
27:27: 293.
2021-01-01
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Theoretical study of small aromatic molecules adsorbed in pristine and functionalised graphene.
27:193.
2021-01-01
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Thermodynamic and structural aspects of molecular recognition in mannose-binding protein complexes: a theoretical study over HRP-ArtinM association.
27:107.
2021-01-01
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Topomer-CoMFA proposed as a tool to construct dual EGFR/HER-2 models.
27:239.
2021-01-01
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Understanding the Fe-CO bond through the electronic structure of Fem+(CO)6-nLn, m = 2, 3,n-=-0-3, L-=-Cl−, Br−, H2O or NH3.
27:148.
2021-01-01
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Vibrational frequencies and intramolecular force constants for cisplatin: assessing the role of the platinum basis set and relativistic effects.
27:322.
2021-01-01
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ZORA all-electron double zeta basis sets for the elements from H to Xe: Application in atomic and molecular property calculations.
27:138548.
2021-01-01
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A linker of the proline-threonine repeating motif sequence is bimodal.
26:178.
2020-01-01
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All-electron basis sets augmented with diffuse functions for He, Ca, Sr, Ba, and lanthanides: application in calculations of atomic and molecular properties.
26:1-8.
2020-01-01
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An Adaptive Design Approach for Defects Distribution Modeling in Materials from First Principle Calculations.
26:1-12.
2020-01-01
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Application of a quantum genetic algorithm and QTAIM analysis in the study of structural and electronic properties of neutral bimetallic clusters NaxLiy (4-≤-x-+-y-≤-10).
26:1-16.
2020-01-01
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Are all-atom any better than united-atom force fields for the description of liquid properties of alkanes?.
26:296.
2020-01-01
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Characterization of the adipogenic protein E4orf1 from adenovirus 36 through an in silico approach.
26:1-295.
2020-01-01
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Computational analysis of complement inhibitor compstatin using molecular dynamics.
26:231.
2020-01-01
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Correction to: Molecular modeling as a design tool for sunscreen candidates: a case study of bemotrizinol.
26:21.
2020-01-01
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DFT analysis of the interaction between Hg2+ and monodentate neutral ligands using NBO, EDA, and QTAIM.
26:1-11.
2020-01-01
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Electric double layer formation and storing energy processes on graphene-based supercapacitors from electrical and thermodynamic perspectives.
26:159.
2020-01-01
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Elucidating esterification reaction during deposition of cutin monomers from classical molecular dynamics simulations.
26:1-10.
2020-01-01
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Fractional kinetics on thermal analysis: application to lumefantrine thermal decomposition.
1:1-179.
2020-01-01
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GPU algorithms for density matrix methods on MOPAC: linear scaling electronic structure calculations for large molecular systems.
26:313.
2020-01-01
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Glyphosate adsorption on C60 fullerene in aqueous medium for water reservoir depollution.
26:1-8.
2020-01-01
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Halogen bonds on substituted dibromonitrobenzene derivatives.
26:1-10.
2020-01-01
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Investigating greenhouse gas adsorption in MOFs SIFSIX-2-Cu, SIFSIX-2-Cu-i, and SIFSIX-3-Cu through computational studies.
26:1-11.
2020-01-01
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Molecular approach about the effect of water on the electrochemical behaviour of Ag+ ions in urea-choline chloride-water mixture.
1:1-8.
2020-01-01
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Molecular dynamics and binding energy analysis of Vatairea guianensis lectin: a new tool for cancer studies.
26:1-9.
2020-01-01
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Molecular modification approach on kojic acid derivatives as antioxidants related to ascorbic acid.
26:1-8.
2020-01-01
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On polarization functions for Gaussian basis sets.
26:01-7.
2020-01-01
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On the Ruhemann?s Purple electronic spectrum: the role of torsion angle and coordination with Zn(II).
26:316.
2020-01-01
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On the origin of the shift between vertical excitation and band maximum in molecular photoabsorption.
26:107.
2020-01-01
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Overlap properties of chemical bonds in generic systems including unusual bonding situations.
26:01-18.
2020-01-01
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Photoinduced degradation of indigo carmine: insights from a computational investigation.
26:309.
2020-01-01
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Probing structural properties and antioxidant activity mechanisms for eleocarpanthraquinone.
26:1.
2020-01-01
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Radial distribution function for liquid gallium from experimental structure factor: a Hopfield neural network approach.
26:192.
2020-01-01
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Reliability of semiempirical and DFTB methods for the global optimization of the structures of nanoclusters.
26:1-8.
2020-01-01
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Rotational spectrum simulations of asymmetric tops in an astrochemical context.
26:278.
2020-01-01
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Spherical harmonics representation of the potential energy surface for the H2-H2 van der Waals complex.
26:277.
2020-01-01
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Synthesis, characterization, and computational study of a new 6 heteroaryl chalcone.
26:1-2.
2020-01-01
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Theoretical characterization of the shikimate 5-dehydrogenase reaction from Mycobacterium tuberculosis by hybrid QC/MM simulations and quantum chemical descriptors.
26:1-12.
2020-01-01
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Thermal stability and electronic properties of boron nitride nanoflakes.
26:1-11.
2020-01-01
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Thermodynamics study of biokerosene from coconut and palm kernel oils and JP-8 aircraft fuels in the gas phase by the DFT method.
26:79-x.
2020-01-01
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