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
Ab initio study of water anchored in graphene pristine and vacancy-type defects. 29:-----. 2023-01-01
Antioxidant capacity of simplified oxygen heterocycles and proposed derivatives by theoretical calculations. 29:232. 2023-01-01
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
Chaos and resonances in the classical scattering of a positron by a model diatomic molecule. 29:65. 2023-01-01
Comparative analysis of the reactivity of anthocyanidins, leucoanthocyanidins, and flavonols using a quantum chemistry approach. 29:93. 2023-01-01
DFT and TD-DFT study of hydrogen bonded complexes of aspartic acid and n water (n-=-1 and 2). 29:94. 2023-01-01
Distributed functional-group polarizabilities in polypeptides and peptide clusters toward accurate prediction of electro-optical properties of biomacromolecules. 29:1-12. 2023-01-01
Diving into the optoelectronic properties of Cu(II) and Zn(II) curcumin complexes: a DFT and wavefunction benchmark. 29:165-xx. 2023-01-01
Effect of preprocessing and simulation parameters on the performance of molecular docking studies. 29:251. 2023-01-01
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
Estimating hydroxyl/epoxy ratio in graphene oxide through adsorption experiment and semiempirical GFN2-xTB quantum method. 29:1-12. 2023-01-01
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
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
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
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
Modeling the role of charged residues in thermophilic proteins by rotamer and dynamic cross correlation analysis. 29:10 April 2023. 2023-01-01
Molecular modeling study of natural products as potential bioactive compounds against SARS-CoV-2. 29:1-9. 2023-01-01
Möbius carbon nanobelts interacting with heavy metal nanoclusters. 29:277-288. 2023-01-01
Novel octa-graphene-like structures based on GaP and GaAs. 29:202. 2023-01-01
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
On the structural, electronic, and optical properties of L-histidine crystal: a DFT study. 29:1-x. 2023-01-01
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
Reactivity properties of the HOSO and HSO2 isomers in liquid medium: a sequential Monte Carlo/quantum mechanics study. 29:189. 2023-01-01
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
Studies on charge transfer of enalapril maleate: from solid-state to molecular dynamics. 29:1. 2023-01-01
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
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
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
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
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
A new Active Learning Approach for Adsorbate?Substrate Structural Elucidation in Silico. 28:1. 2022-01-01
A new quinolinone-chalcone hybrid with potential antibacterial and herbicidal properties using in silico approaches. 28:1-17. 2022-01-01
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
Adsorbate-adsorbent potential energy function from second virial coefficient data: a non-linear Hopfield Neural Network approach. 28:286-x. 2022-01-01
Ammonia quantum tunneling in cold rare-gas He and Ar clusters and factorial design approach for methodology evaluation. 28:293-306. 2022-01-01
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
Atenolol-imprinted polymer: a DFT study. 28:177. 2022-01-01
Brueckner Doubles variation of W1 theory (W1BD) adapted to pseudopotential: W1BDCEP theory. 28:284. 2022-01-01
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
Comparison among several vibronic coupling methods. 28:253. 2022-01-01
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
Determination of the standard enthalpy of formation of iodine compounds through the G2 and G3(MP2)//B3-SBK theories. 28:246. 2022-01-01
Electronic structure and physicochemical properties of the metal and semimetal oxide nanoclusters. 28:1-8. 2022-01-01
Essential features for antioxidant capacity of ascorbic acid (vitamin C). 28:1-8. 2022-01-01
Exploring 129Xe NMR parameters for structural investigation of biomolecules: relativistic, solvent, and thermal effects. 28:372-381. 2022-01-01
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
GCMC and electronic evaluation of pesticide capture by IRMOF systems. 28:316. 2022-01-01
In silico study of tacrine and acetylcholine binding profile with human acetylcholinesterase: docking and electronic structure. 28:1-13. 2022-01-01
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
Infrared intensities of $$(B_{6}C)^{2-}$$: a true challenge for DFT methods. 28:301. 2022-01-01
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
Investigation of G4(MP2)-XK theory for antimony compounds? thermochemistry. 28:386. 2022-01-01
Investigation of the structural dynamics of a knotted protein and its unknotted analog using molecular dynamics. 28:1-12. 2022-01-01
Kinetic and thermodynamic investigations on the HF elimination reactions from neutral and ionized CF3CH2F. 28:1. 2022-01-01
Long-range parameter optimization for a better description of potential energy surfaces using Density Functional Theory. 28:121. 2022-01-01
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
Modelling the adsorption on oxidized carbon nanotubes using a statistical mechanics approach. 28:1-8. 2022-01-01
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
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
Pharmacophore-based virtual screening from phytocannabinoids as antagonist r-CB1. 28:00-000. 2022-01-01
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
Rethinking the MtInhA tertiary and quaternary structure flexibility: a molecular dynamics view. 28:1-7. 2022-01-01
Revisiting the hydroxylation phenomenon of SiO2: a study through -hard-hard- and -soft-soft- interactions. 28:115. 2022-01-01
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
Structural insights into the inhibition of the nsP2 protease from Chikungunya virus by molecular modeling approaches. 28:311-326. 2022-01-01
Synthesis, characterization, and thermal and computational investigations of the l-histidine bis(fluoride) crystal. 28:1-11. 2022-01-01
The effect of positional disorder and the Beer-Lambert law in organic photovoltaics. 28:330. 2022-01-01
Theoretical analysis of the effects of counterions on the supramolecular arrangement of sulfamethoxazole. 28:1-15. 2022-01-01
Theoretical study about the hydrogen abstraction reactions on methyl acetate on combustion conditions. 28:226. 2022-01-01
Theoretical study of keto-enol tautomerism in 7-epi-clusianone by quantum chemical calculations of NMR chemical shifts. 28:1-245. 2022-01-01
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
Virtual screening and molecular dynamic study of potential new binders to mTOR. 28:315. 2022-01-01
Virtual screening and repurposing of approved drugs targeting homoserine dehydrogenase from Paracoccidioides brasiliensis. 28:x. 2022-01-01
ZORA Gaussian basis sets for Fr, Ra, and Ac. 28:334. 2022-01-01
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
819 molecular knot: a theoretical analysis of the electronic structure using an ONIOM approach. 27:38-50. 2021-01-01
A comparative theoretical mechanism on simplified flavonoid derivatives and isoxazolone analogous as Michael system inhibitor. 27:1-7. 2021-01-01
A new isostructural halogenated chalcone with optical properties. 27:1-18. 2021-01-01
A partial least squares and artificial neural network study for a series of arylpiperazines as antidepressant agents. 27:01. 2021-01-01
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
Ab initio simulations of black and blue phosphorene functionalised with chemical groups for biomolecule anchoring. 27:1/349-11. 2021-01-01
Accurate acid dissociation constant (pKa) calculation for the sulfachloropyridazine and similar molecules. 27:1-9. 2021-01-01
Assessment of a numeric variational method for the solution of confined multielectron atoms. 27:212-220. 2021-01-01
Bulk and surface theoretical investigation of Nb-doped δ-FeOOH as a promising bifunctional catalyst. 27:249. 2021-01-01
Computational insights into the reactivity of chlorpyrifos and chlorpyrifos-methyl toward singlet oxygen. 27:10.1007/s00894-XX. 2021-01-01
Computational structural, electronic and optical properties of the palmitic acid in its C form. 1:1-14. 2021-01-01
Computational studies of polyurethanases from Pseudomonas. 27:46. 2021-01-01
Condensed-phase relative Gibbs free energy and E/Z descriptors for 2-acetylthiophene and 2-acetylthiophene-N1-phenyl thiosemicarbazones. 27:101. 2021-01-01
DFT calculations to investigate silver ions as a virucide from SARS-CoV-2. 27:01-9. 2021-01-01
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
Effect of SWCNT volume fraction on the viscosity of water-based nanofluids. 27:253-253(1-14). 2021-01-01
Effect of ortho- and para-chlorine substitution on hydroxychlorochalcone. 27:1-22. 2021-01-01
Energetic and electronic properties of NH3, NO2 and SO2 interacting with GaN nanotube: a DFT study. 27:234. 2021-01-01
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
Identification of new BACE1 inhibitors for treating Alzheimer?s disease. 27:58. 2021-01-01
Insights on a new sulfonamide chalcone with potential antineoplastic application. 27:1-15. 2021-01-01
Interaction of glyphosate in matrices of cellulose and diethylaminoethyl cellulose biopolymers: theoretical viewpoint of the adsorption process. 27:1. 2021-01-01
Investigation on the interaction behavior of afatinib, dasatinib, and imatinib docked to the BCR-ABL protein. 27:1-12. 2021-01-01
Microcanonical insights into the physicochemical stability of the coformulation of insulin with amylin analogues. 27:1. 2021-01-01
On the Stabilization of Carbynes Encapsulated in Penta-Graphene Nanotubes: a DFT Study. 27:318-326. 2021-01-01
Polythiophene derivatives as chemical sensors: a DFT study on the influence of side groups. 27:1-13. 2021-01-01
Potential activity of Linezolid against SARS-CoV-2 using electronic and molecular docking study. 27:1-11. 2021-01-01
Probing the ground-state structural transition in small lithium clusters by quantum Monte Carlo simulations. 27:1-207-7. 2021-01-01
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
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
Removal of hydrogen sulfide from a binary mixture with methane gas, using IRMOF-1: a theoretical investigation. 27:240. 2021-01-01
Screening and testing potential inhibitors of sulphide gas production by sulphate-reducing bacteria. 27:1-12. 2021-01-01
Structural insights into the biological activity of a thioxopyrimidine derivative. 27:73-79. 2021-01-01
Sulfonated melanin derivatives: theoretical evaluation of local reactivities and chemical structures. 27:361. 2021-01-01
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
The influence of the environment in chemical reactivity: the HCOOH formation from the H2O + CO reaction. 27:1-6. 2021-01-01
Theoretical and experimental spectroscopic investigation of new Eu(III)-FOD complex containing 2-pyrrolidone ligand. 27:27: 293. 2021-01-01
Theoretical study of small aromatic molecules adsorbed in pristine and functionalised graphene. 27:193. 2021-01-01
Thermodynamic and structural aspects of molecular recognition in mannose-binding protein complexes: a theoretical study over HRP-ArtinM association. 27:107. 2021-01-01
Topomer-CoMFA proposed as a tool to construct dual EGFR/HER-2 models. 27:239. 2021-01-01
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
Vibrational frequencies and intramolecular force constants for cisplatin: assessing the role of the platinum basis set and relativistic effects. 27:322. 2021-01-01
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
A linker of the proline-threonine repeating motif sequence is bimodal. 26:178. 2020-01-01
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
An Adaptive Design Approach for Defects Distribution Modeling in Materials from First Principle Calculations. 26:1-12. 2020-01-01
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
Are all-atom any better than united-atom force fields for the description of liquid properties of alkanes?. 26:296. 2020-01-01
Characterization of the adipogenic protein E4orf1 from adenovirus 36 through an in silico approach. 26:1-295. 2020-01-01
Computational analysis of complement inhibitor compstatin using molecular dynamics. 26:231. 2020-01-01
Correction to: Molecular modeling as a design tool for sunscreen candidates: a case study of bemotrizinol. 26:21. 2020-01-01
DFT analysis of the interaction between Hg2+ and monodentate neutral ligands using NBO, EDA, and QTAIM. 26:1-11. 2020-01-01
Electric double layer formation and storing energy processes on graphene-based supercapacitors from electrical and thermodynamic perspectives. 26:159. 2020-01-01
Elucidating esterification reaction during deposition of cutin monomers from classical molecular dynamics simulations. 26:1-10. 2020-01-01
Fractional kinetics on thermal analysis: application to lumefantrine thermal decomposition. 1:1-179. 2020-01-01
GPU algorithms for density matrix methods on MOPAC: linear scaling electronic structure calculations for large molecular systems. 26:313. 2020-01-01
Glyphosate adsorption on C60 fullerene in aqueous medium for water reservoir depollution. 26:1-8. 2020-01-01
Halogen bonds on substituted dibromonitrobenzene derivatives. 26:1-10. 2020-01-01
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
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
Molecular dynamics and binding energy analysis of Vatairea guianensis lectin: a new tool for cancer studies. 26:1-9. 2020-01-01
Molecular modification approach on kojic acid derivatives as antioxidants related to ascorbic acid. 26:1-8. 2020-01-01
On polarization functions for Gaussian basis sets. 26:01-7. 2020-01-01
On the Ruhemann?s Purple electronic spectrum: the role of torsion angle and coordination with Zn(II). 26:316. 2020-01-01
On the origin of the shift between vertical excitation and band maximum in molecular photoabsorption. 26:107. 2020-01-01
Overlap properties of chemical bonds in generic systems including unusual bonding situations. 26:01-18. 2020-01-01
Photoinduced degradation of indigo carmine: insights from a computational investigation. 26:309. 2020-01-01
Probing structural properties and antioxidant activity mechanisms for eleocarpanthraquinone. 26:1. 2020-01-01
Radial distribution function for liquid gallium from experimental structure factor: a Hopfield neural network approach. 26:192. 2020-01-01
Reliability of semiempirical and DFTB methods for the global optimization of the structures of nanoclusters. 26:1-8. 2020-01-01
Rotational spectrum simulations of asymmetric tops in an astrochemical context. 26:278. 2020-01-01
Spherical harmonics representation of the potential energy surface for the H2-H2 van der Waals complex. 26:277. 2020-01-01
Synthesis, characterization, and computational study of a new 6 heteroaryl chalcone. 26:1-2. 2020-01-01
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
Thermal stability and electronic properties of boron nitride nanoflakes. 26:1-11. 2020-01-01
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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