Journal of Molecular Modeling最新文献

{"title":"Pyrazinamide-based Co(II), Ni(II) and Cu(II) complexes: DFT exploration of structure, reactivity properties and in silico ADMET profiles","authors":"Salima Samai,&nbsp;Amani Direm,&nbsp;Cemal Parlak","doi":"10.1007/s00894-024-06202-w","DOIUrl":"10.1007/s00894-024-06202-w","url":null,"abstract":"<div><h3>Context</h3><p>In this paper, we present a theoretical study on the complexation of Co(II), Ni(II), and Cu(II) with a pyrazinamide ligand (PZA), which plays an important role in the treatment of tuberculosis and has biological and pharmacological benefits. It is a hybrid organic/inorganic material involving coordination between a metal ion and PZA ligand containing different coordination sites. This allows it to have different binding modes with metal ions and, therefore, provides a versatile ability to coordinate with metals. This study aimed to optimize the structures of the [M(PZA)₂Cl₂] complexes using density functional theory (DFT) at the B3LYP/6-311G + (<i>d</i>,<i>p</i>) level and the M06-2X functional is a high-nonlocality functional of double the amount of nonlocal exchange 2X. Various properties, including geometrical parameters, natural bonding orbital (NBO) to determine atomic charges, HOMO–LUMO energies, electronic properties, reactivity (ELF, LOL), NCI-RDG, and molecular electrostatic potential (MEP) on the surfaces of key metal-PZA complexes were determined and described. The AIM method has also been used to examine the chemical bonds. Furthermore, an in silico analysis aiming to explore the ADMET profiles of the compounds under investigation revealed promising aqueous solubility, oral bioavailability and gastrointestinal absorption, in addition to favorable druglikeness non-toxic and non-carcinogenic characteristics.</p><h3>Methods</h3><p>The DFT method was carried out using Gaussian 09 software and GaussView 5.0. Avogadro software was used to define the geometry of the complexes. The Multiwfn program was used to produce scatter plots of the reduced density gradient (RDG), non-covalent interactions (NCI), ELF, LOL, and to define the parameters selected for the topological analysis of the BCPs using Bader's AIM.</p></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":"30 12","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142679832","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The effect of the oxygen dangling on the thermoelectric properties of organic Thienoisoindigo single-molecule junction","authors":"Ahmed K. Ibrahim,&nbsp;Alaa A. Al-Jobory","doi":"10.1007/s00894-024-06200-y","DOIUrl":"10.1007/s00894-024-06200-y","url":null,"abstract":"<div><h3>Context</h3><p>Theoretical investigation for thermoelectric characteristics of organic Thienoisoindigo single-molecule is carried out using the first-principles calculations based on the density functional theory. It reveals that modifying the position or removing oxygen atoms significantly alters the thermoelectric properties. Transmission coefficient calculations show that the lowest unoccupied molecular orbital (LUMO) dominates across all molecular configurations. Repositioning oxygen atoms increases the bandgap from 1.14 to 1.53 eV, while the complete removal of oxygen further increases to 1.8 eV. This change leads to the disruption of constructive quantum interference, which is replaced by destructive one. The electrical conductance is similarly affected by changes in oxygen atom positioning, with values shifting from <span>(-)</span>1.06 to <span>(-)</span>1.63. Molecules without oxygen atoms exhibit lower conductance compared to those with dangling oxygen, resulting in reduced semiconductor-like behavior and enhanced insulating properties. The Seebeck coefficient remains stable at <span>(-)</span>2.99 <span>(varvec{mu })</span>V/K when oxygen atoms are repositioned. However, the removal of one oxygen atom changes the coefficient to a positive value (290.14 <span>(varvec{mu })</span>V/K), causing the molecule to transition from n-type to p-type behavior. The complete absence of oxygen atoms returns the Seebeck coefficient to a negative value (<span>(-)</span>256.08 <span>(varvec{mu })</span>V/K), switching the molecule back to n-type conduction.</p><h3>Methods</h3><p>This investigation was achieved by applying the SIESTA software through density functional theory (DFT) computations. To account for exchange and correlation effects, we use a double-zeta polarized (DZP) basis set in conjunction with the generalized gradient approximation (GGA-PBE) to determine the ideal ground-state atomic locations. By combining the Hamiltonian of each system with the quantum transport code GOLLUM, we can calculate the transmission coefficient, projected density of states, electrical conductance, and Seebeck coefficient to examine the thermoelectric characteristics of the molecular junction.</p></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":"30 12","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142679631","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Investigation of structural and electrical properties of electrolyte LaGaO3 for solid oxide fuel cell","authors":"Anshika Dubey,&nbsp;Brijesh Kumar Pandey,&nbsp;Pragya Mishra,&nbsp;Priyanshu Srivastava","doi":"10.1007/s00894-024-06209-3","DOIUrl":"10.1007/s00894-024-06209-3","url":null,"abstract":"<div><h3>Context</h3><p>Electrochemical devices such as solid oxide fuel cells (SOFCs) allow the direct transformation of fuel’s chemical energy into electrical power. Even though YSZ electrolyte-based conventional SOFCs are widely used in both laboratories and on a commercial scale, developing alternative ion-conducting electrolytes is crucial for enhancing SOFC performance at lower operating temperatures. In this work, we conducted a thorough computational analysis on the characteristics of Sr- and Mg-doped superior oxide ion conductors.</p><h3>Method</h3><p>We have used the DFT technique to examine the system’s electrical and structural characteristics and the impact of doping. The GII value and LaGaO₃ formation energy are used to investigate thermodynamical and structural stability, respectively. Theoretical investigations are validated against data to ensure the accuracy of the computational model. The research shows that the properties of Sr- and Mg-doped LaGaO₃ have changed in a desirable way. This DFT study sheds light on the underlying mechanisms that affect the structural and electronic properties of LaGaO₃ electrolytes and offers a thorough investigation of the synergistic effects of strontium and magnesium co-doping. The knowledge acquired is critical for the logical design and development of more stable and efficient solid oxide fuel cells.</p></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":"30 12","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142666629","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"First principle calculations of Janus 2D-TiSSe as an anodic electrode in batteries of lithium, sodium, and magnesium ions","authors":"Ohoud Al-Qurashi,&nbsp;Kamal A. Soliman,&nbsp;Hassane Lgaz,&nbsp;Zaki Safi,&nbsp;Nuha Wazzan","doi":"10.1007/s00894-024-06198-3","DOIUrl":"10.1007/s00894-024-06198-3","url":null,"abstract":"<div><h3>Context</h3><p>In recent years, rechargeable batteries have received considerable attention as a way to improve energy storage efficiency. Anodic (negative) electrodes based on Janus two-dimensional (2D) monolayers are among the most promising candidates. In this effort, the adsorption and diffusion of these Li, Na, and Mg ions on and through Janus 2D-TiSSe as anodic material was investigated by means of periodic DFT-D₃ calculations. Electrochemical parameters were computed and compared. The diffusion barrier energies for migration of ions in monolayer TiSSe in three different potential directions were determined. Furthermore, the electronic properties and Mulliken charge analysis and plots of CDD were employed to investigate the interaction between ions and their surrounding surface. Our results show that the adsorption ability of TiSSe surface up to 32 metal ions falls in the following order: Li⁺  &gt; Na⁺  &gt; Mg²⁺. The maximum storage capacity is 337.37 mAh/g for Li/Na ion and 674.75 mAh/g for Mg ion. The average open-circuit voltage is 1.39, 0.93, and 0.73 V for Li, Na, and Mg ions, respectively. Lastly, the minimum diffusion barriers follow the order Li⁺  &lt; Na⁺  &lt; Mg²⁺. The structural, energetic, and thermal stability of clean Janus surface and its saturated adsorbed systems was proved by MD simulations. In addition, we compared the obtained electrochemical parameters to those reported by other researchers. This comprehensive approach demonstrates valuable insights, furthering our understanding of TiSSe’s behavior and its suitability for use in MIBs.</p><h3>Methods</h3><p>DFT calculations were applied with projector augmented plane waves (PAWs)/PBE functional. A two-dimensional (2D) monolayer TiSSe surface was built with a 4 × 4 supercell. The energy cutoff of plane waves was set to 400 eV. The DFT–D3 model has been used to incorporate van der Waals interactions. A geometric relaxation process was conducted using Monhkorst-Pack 8 × 8 × 1 in reciprocal space. The relaxation and electronic calculations were carried out using the Vienna Ab initio Simulation Package (VASP). Using the transition state (TS) search algorithm implemented in the Dmol³ module, linear synchronous transition and quadratic synchronous transit tools were utilized to find the minimum energy paths.</p></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":"30 12","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-11-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142646550","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Correction to: Aromaticity in cyanuric acid","authors":"Liliana Pérez-Manríquez,&nbsp;Armando Cabrera,&nbsp;Luis Enrique Sansores,&nbsp;Roberto Salcedo","doi":"10.1007/s00894-024-06201-x","DOIUrl":"10.1007/s00894-024-06201-x","url":null,"abstract":"","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":"30 12","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-11-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142646347","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Understanding the nature of the adsorption of Zn(II)/Si(IV) phthalocyanines on anatase TiO2 and rutile SnO2","authors":"Michael Zambrano-Angulo,&nbsp;Gloria Cárdenas-Jirón","doi":"10.1007/s00894-024-06211-9","DOIUrl":"10.1007/s00894-024-06211-9","url":null,"abstract":"<div><h3>Context</h3><p>The zinc (II) and silicon (IV) phthalocyanine adsorption on a TiO₂ and SnO₂ semiconductor surface was investigated using the density functional theory. Several effects were studied: the semiconductor (TiO₂, SnO₂), the central metal atom in the phthalocyanine (Zn, Si), the substituent groups in the phthalocyanine, and the anchor group (anhydrous, carboxyl) connecting the phthalocyanine with the semiconductor. The application of methodologies to study the intermolecular interactions predicted a stronger zinc and silicon phthalocyanine adsorption with carboxyl than anhydrous. Adsorption energies for phthalocyanines anchored by a carboxyl group indicate a stronger adsorption for TiO₂ than for SnO₂ with energy differences of up to 7 eV. The presence of coordinative and more van der Waals interactions in TiO₂ can explain this. This work is carried out to understand the interaction between phthalocyanines and the semiconductor surface, a crucial aspect of the efficient performance of solar cells.</p><h3>Methods</h3><p>We modeled two semiconductor surfaces in extended configuration (TiO₂ and SnO₂), which were optimized with the GGA-PBE exchange–correlation functional for solids, including the Grimme’s correction dispersion (D3). The meta-GGA TB09LDA exchange–correlation functional was employed to calculate the band gap energy of the semiconductors. The adsorption energies of the phthalocyanines adsorbed on the semiconductors were determined with GGA-PBE-D3 and corrected by the counterpoise method. The nature of the intermolecular interactions in the adsorption was analyzed using the non-covalent interactions (NCI) based on the promolecular approximation of electron density. These interactions were quantifiable by employing the intrinsic bond strength index (IBSI). We used the QuantumATK and the Multiwfn packages for all the calculations.</p></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":"30 12","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-11-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142646482","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effect of structure and interaction on physicochemical properties of new [Emim][BF3X] complex anion ionic liquids studied by quantum chemistry","authors":"Yuanhao Liao,&nbsp;Dongwei Sun,&nbsp;Xiaobo Tang,&nbsp;Sheng Han,&nbsp;Xingzong Dong,&nbsp;Bo Zhao,&nbsp;Yu An,&nbsp;Zhiqiang Yang,&nbsp;Nian Tang,&nbsp;Jijun Zeng,&nbsp;Wei Zhang","doi":"10.1007/s00894-024-06212-8","DOIUrl":"10.1007/s00894-024-06212-8","url":null,"abstract":"<div><h3>Context</h3><p>One of the key challenges in the industrial application of ionic liquids (ILs) is their extreme characteristics, such as viscosity, glass transition temperatures, and conductivity. Understanding the relationship between ILs structure and physicochemical property is a crucial aspect of the directed design of ILs with good properties, which is a prerequisite for their successful implementation in industrial processes. In this work, high-level quantum-chemical research with for four pairs ionic liquids, [Emim][X] and [Emim][BF₃X] (X = CH₃SO₃, EtSO₄, HSO₄, Tos), was performed, to analyze the stable structure, interionic interaction, and charge transfer and provide a new insight into the property variances at the molecular level. The result shows that the overall structural stability of ionic liquids is contributed with hydrogen bonding network between the protons in the C–H and N–H of the cation and oxygen atoms of the anion, as well as fluorine atoms. The nature and strength of the interionic interaction were measured via atoms in molecule analysis and sobEDAw method and results suggested that BF₃ could waning interionic interaction of ion pairs. Moreover, a close relation between the binding energies of ion pairs and physicochemical properties was established: the weaker the interionic interaction, the lower is the viscosity and glass transition, and the higher is the conductivity.</p><h3>Methods</h3><p>Quantum chemistry calculations were performed under B3LYP-D3/aug-cc-pVTZ level of DFT functional using the Gaussian 16 package (version C01). The Multiwfn 3.7 program was used to calculate the electrostatic potential, interaction region indicator, the information of bond critical points, core-valence bifurcation index, and ADCH charge. Visualization of structure and the region of interaction were achieved using VESTA and VMD.</p></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":"30 12","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-11-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142646545","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Computational modeling of the Nb(_4)-CO chemisorption process","authors":"Caio Vinícius Sousa Costa,&nbsp;Leonardo de Souza Barbosa,&nbsp;Ricardo Gargano,&nbsp;David Lima Azevedo","doi":"10.1007/s00894-024-06215-5","DOIUrl":"10.1007/s00894-024-06215-5","url":null,"abstract":"<div><h3>Context</h3><p>The transition metal niobium (Nb) has attracted considerable attention from the scientific community due to its intriguing electronic properties and applications in catalysts suitable for chemical reactions. Thus, this work investigates the adsorption of the atmospheric polluting gas carbon monoxide (CO) by the niobium cluster (Nb<span>(_4)</span>), to describe the reactive nature of Nb<span>(_4)</span>. This entire study was carried out by applying the Coupled-Cluster method and Density Functional Theory (through the HSE06 functional) and the def2-QZVP plus Def2-TZVP/C auxiliary basis set functions. The results of electronic structure calculations and IR vibrational spectra suggest that both Nb<span>(_4)</span> and the Nb<span>(_4)</span>-CO clusters can be considered stable. Furthermore, the obtained results also indicate that there is a chemisorption of carbon monoxide by the Nb<span>(_4)</span> niobium cluster. This feature can serve as motivation for future theoretical–experimental studies, as it suggests that the Nb<span>(_4)</span> cluster may have possible technological applications in automotive catalytic processes.</p><h3>Methods</h3><p>Initial three-dimensional structures were constructed. Complete optimization of the geometry was performed in coupled cluster and density functional theory methods. From the optimization configuration, it was possible to investigate the stability, chemisorption process, binding energies, charge analysis, molecular orbital energies, and IR vibrational spectra of the systems.</p></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":"30 12","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-11-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142646311","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Theoretical analysis of photosensitization of DNA by thionine","authors":"Svetlana V. Leontieva,&nbsp;Victor V. Kostjukov","doi":"10.1007/s00894-024-06206-6","DOIUrl":"10.1007/s00894-024-06206-6","url":null,"abstract":"<div><h3>Context</h3><p>In this work, we are the first to perform a theoretical analysis of photoinduced charge transfer in the intercalation complex of thionine (TH) with double-stranded DNA, which was observed in experiments. Efficient DNA binding and long-wave absorption maximum make TH an attractive photosensitizer. d(CpG)₂ tetranucleotide was used as a minimal model DNA fragment. Intercalation of TH between pairs of nucleobases causes the transfer of a small negative charge (0.24 <i>e</i>) from the tetranucleotide to the dye. S₀ → S₁ photoexcitation of their complex using visible light leads to the transfer in the same direction of a significant negative charge (0.9 <i>e</i>). This electronic transition has a HOMO → LUMO electronic configuration, with HOMO localized on one of the two phosphate groups of the tetranucleotide, and LUMO on TH; the latter has the same shape as the LUMO of free dye. In the complex, TH, by its amino groups, forms two intermolecular H-bonds: with the deoxyribose oxygen atom of one d(CpG)₂ strand and with the non-bridging oxygen atom of the phosphate group of the other strand. In this case, the H-bond TH with the phosphate group is stronger than with the sugar, but the charge transfer is carried out from another phosphate group through the sugar to the dye. Thus, charge transfer occurs along the longer of the two paths. However, the path of charge transfer depends on the parameters of the excitation since higher electronic transitions also include the second phosphate group, i.e., a short way is also used.</p><h3>Methods</h3><p>For the calculations of the excitation of the complex, TD-DFT was used in combination with a set of ten functionals (CAM-B3LYP + D3BJ, ωB97XD, LC-ωHPBE, M052X, M062X, M06HF, M08HX, M11, MN15, and SOGGA11X), which have proven themselves well in modeling the excitation of dimers of aromatic molecules. Of these, LC-ωHPBE, which gave the best agreement with the experiment, was selected for the final calculations. It was used in combination with the 6–31 + + G(d,p) basis set and the IEFPCM solvent model. The photoinduced charge redistribution was quantitatively estimated using natural population analysis, and visually by building the frontier molecular and natural transition orbitals.</p></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":"30 12","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-11-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142646553","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Revealing the antioxidant properties of alkyl gallates: a novel approach through quantum chemical calculations and molecular docking","authors":"Nihat Karakuş","doi":"10.1007/s00894-024-06196-5","DOIUrl":"10.1007/s00894-024-06196-5","url":null,"abstract":"<div><h3>Context</h3><p>This study investigates the antioxidant potential of alkyl gallates (C1-C10), focusing on the impact of alkyl chain length and solvent polarity on their antioxidant properties. Known for their biomedical relevance in mitigating oxidative stress, alkyl gallates' structure–activity relationships, particularly regarding chain length and environmental factors, still need to be explored. Key thermochemical parameters, including bond dissociation enthalpy (BDE), ionization potential (IP), proton affinity (PA), and electron transfer enthalpy (ETE), reveal that shorter alkyl chains (C1-C4) exhibit superior antioxidant activity. In contrast, longer chains (C5-C10) show reduced effectiveness due to steric hindrance and lower solubility in polar solvents. Molecular docking studies also demonstrated favorable binding interactions with vital biological targets, further reinforcing their antioxidant potential.</p><h3>Methods</h3><p>Quantum chemical calculations were performed using Gaussian 16 with the B3LYP/6-311G(dp) basis set for geometry optimizations. Solvent effects were modeled using the integral equation formalism-polarized continuum model (IEF-PCM). Molecular docking studies were conducted using AutoDockTools 4.2, targeting Tyrosine Kinase Hck, Heme Oxygenase, and Human Serum Albumin to evaluate fundamental binding interactions. These computational methods provided insights into alkyl gallates' chemical reactivity and antioxidant efficiency, allowing for the rational design of more potent antioxidant compounds.</p></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":"30 12","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-11-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142611759","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}