Journal of Computational Chemistry最新文献

{"title":"The Role of Gold in Modifying the Structural Stabilities, Superhalogen Properties, and Double Aromaticity of Cyclic Carbon Clusters: Insights From AuC20− and AuC20","authors":"Sheng-Jie Lu,&nbsp;Guo-Jin Cao,&nbsp;Zhao-Ou Gao","doi":"10.1002/jcc.70117","DOIUrl":"https://doi.org/10.1002/jcc.70117","url":null,"abstract":"<div>\u0000 \u0000 <p>In this study, we investigate the geometries, stabilities, and electronic characteristics of the AuC₂₀⁻ anion and its neutral counterpart, using advanced computational methods, including B3LYP and PBE0 functionals with the def2-TZVPPD basis set. Our results reveal that the lowest-lying isomers of both clusters exhibit remarkable planar cyclic structures, with the Au atom effectively mimicking the role of a carbon atom, thereby enhancing the overall stability and robustness of the configurations. Notably, we find that the C–C bonds demonstrate greater covalent character compared to Au–C bonds, which enhances the clusters' superhalogen properties. Additionally, analysis of electron localization, natural population, and adaptive natural density partitioning provides insights into the charge distribution and delocalized bonding networks, highlighting <i>σ</i> and <i>π</i> double aromaticity and significant electron delocalization. These findings pave the way for further exploration of metal-doped carbon structures, positioning them as valuable candidates for advancements in catalysis and the development of next-generation electronic materials.</p>\u0000 </div>","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":"46 11","pages":""},"PeriodicalIF":3.4,"publicationDate":"2025-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143865598","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Beyond ST-246: Unveiling Potential Inhibitors Targeting VP37 Protein in Silico From Herb and Marine Databases","authors":"Runhua Zhang,&nbsp;Xin Zhang,&nbsp;Shulin Zhao,&nbsp;Quan Zou,&nbsp;Yijie Ding,&nbsp;Xiaoyi Guo,&nbsp;Hongjie Wu","doi":"10.1002/jcc.70111","DOIUrl":"https://doi.org/10.1002/jcc.70111","url":null,"abstract":"<div>\u0000 \u0000 <p>In pursuit of unraveling novel structural inhibitors for treating monkeypox virus, targeting the VP37 protein, which is bioactive in response to ST-246, to discern pharmaceutical molecules specifically tailored to combat monkeypox virus. We employed a semi-flexible molecular docking, molecular dynamic simulation, and ADME screening methodology, which are based on structure, to screen compounds from CMNPD and TCM in silico. These methodologies allowed us to find potential candidates depending on their binding values and interactions with the binding site of main protease. To further evaluate the stability of these interactions, we conducted molecular dynamics simulations and calculated binding energies. Herein, employing methods such as binding energy calculations, comparative analyses, and molecular dynamics simulations for activity computations, the six top hits of the compounds were validated as five kinds of good inhibitors, surpassing its reference compound ST-246, for better in vitro drug candidates against MPXV.</p>\u0000 </div>","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":"46 11","pages":""},"PeriodicalIF":3.4,"publicationDate":"2025-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143865599","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Analytical First Derivatives of the SCF Energy for the Conductor-Like Polarizable Continuum Model With Non-Static Radii","authors":"Lukas Wittmann,&nbsp;Miquel Garcia-Ratés,&nbsp;Christoph Riplinger","doi":"10.1002/jcc.70099","DOIUrl":"https://doi.org/10.1002/jcc.70099","url":null,"abstract":"<p>Within this work, we present the derivation and implementation of analytical gradients for the Gaussian-switching (SwiG) Conductor-like Polarizable Continuum Model (CPCM) with general nuclear coordinate-dependent non-static radii used for the creation of van der Waals-type cavities. This is done using the recently presented dynamic radii adjustment for continuum solvation (<span>Draco</span>) scheme. This allows for efficient geometry optimization and reasonable numerical Hessian calculations. The derived gradient is implemented in ORCA, and therefore is easily applicable. The derivation and implementation is validated by comparing analytical and numerical gradients and testing geometry optimizations on a diverse test set, including small organic compounds, metal-organic complexes, and highly charged species. We additionally test the continuity of the potential energy surface using an example where very strong changes in the radii occur. The computational efficiency of the derived gradient is investigated.</p>","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":"46 11","pages":""},"PeriodicalIF":3.4,"publicationDate":"2025-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jcc.70099","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143865600","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Assessment of Free Energies From Electrostatic Embedding Density Functional Tight Binding-Based/Molecular Mechanics in Periodic Boundary Conditions","authors":"Simone Bonfrate,&nbsp;Woojin Park,&nbsp;Dulce Trejo-Zamora,&nbsp;Nicolas Ferré,&nbsp;Cheol Ho Choi,&nbsp;Miquel Huix-Rotllant","doi":"10.1002/jcc.70107","DOIUrl":"https://doi.org/10.1002/jcc.70107","url":null,"abstract":"<p>Electrostatic embedding quantum mechanics/molecular mechanics (QM/MM) methods in periodic boundary conditions (PBC) can successfully describe the condensed phase reactivity of a fragment treated at the QM level with an atomistic description of an electrostatic environment treated at the MM level. The computational cost of ab initio QM methods limits the phase space sampling, thus affecting statistical quantities like free energies. Here, we describe the implementation of a PBC-adapted QM/MM model based on the semi-empirical density-functional based tight-binding (DFTB) method within the GAMESS-US quantum package interfaced with Tinker. Further, we take advantage of the free energy methods provided by a newly developed interface with the PLUMED plugin. The versatility of the implementation is illustrated by the prediction of the free energy profile for three different families of reactions in solution. Overall, using the DFTB/MM, it has been possible to obtain results that are at least in a qualitatively agreement with respect to the experimental data or high-level ab initio simulations.</p>","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":"46 11","pages":""},"PeriodicalIF":3.4,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jcc.70107","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143856737","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Atomic Neural Network for Calculation of Solvation Free Energies in Organic Solvents","authors":"Sergei F. Vyboishchikov","doi":"10.1002/jcc.70104","DOIUrl":"https://doi.org/10.1002/jcc.70104","url":null,"abstract":"<div>\u0000 \u0000 <p>This paper introduces AtomicESE, an artificial neural network for calculating solvation-free energies Δ<i>G</i>°_solv of molecules in organic solvents. AtomicESE calculates Δ<i>G</i>°_solv by summing atomic contributions, each evaluated by a dense neural network. This atomic network uses 13 physically relevant input features, comprising six local atomic features, two global charge-related molecular properties, and five solvent-specific properties. For neutral solutes, AtomicESE achieves an average RMSE below 0.6 kcal/mol, demonstrating strong performance across all solvent classes, with particularly high accuracy for aromatic, haloaromatic, alkane, and ketone solvents. AtomicESE also works reliably for ionic solutes.</p>\u0000 </div>","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":"46 11","pages":""},"PeriodicalIF":3.4,"publicationDate":"2025-04-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143849161","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Substrates (Acyl-CoA and Diacylglycerol) Entry and Products (CoA and Triacylglycerol) Egress Pathways in DGAT1","authors":"Hwayoung Lee,&nbsp;Wonpil Im","doi":"10.1002/jcc.70108","DOIUrl":"https://doi.org/10.1002/jcc.70108","url":null,"abstract":"<p>Diacylglycerol O-acyltransferase 1 (DGAT1) is an integral membrane protein that uses acyl-coenzyme A (acyl-CoA) and diacylglycerol (DAG) to catalyze the formation of triacylglycerides (TAGs). The acyl transfer reaction occurs between the activated carboxylate group of the fatty acid and the free hydroxyl group on the glycerol backbone of DAG. However, how the two substrates enter DGAT1's catalytic reaction chamber and interact with DGAT1 remains elusive. This study aims to explore the structural basis of DGAT1's substrate recognition by investigating each substrate's pathway to the reaction chamber. Using a human DGAT1 cryo-EM structure in complex with an oleoyl-CoA substrate, we designed two different all-atom molecular dynamics (MD) simulation systems: DGAT1^away (both acyl-CoA and DAG away from the reaction chamber) and DGAT1^bound (acyl-CoA bound in and DAG away from the reaction chamber). Our DGAT1^away simulations reveal that acyl-CoA approaches the reaction chamber via interactions with positively charged residues in transmembrane helix 7. DGAT1^bound simulations show DAGs entering into the reaction chamber from the cytosol leaflet. The bound acyl-CoA's fatty acid lines up with the headgroup of DAG, which appears to be competent to TAG formation. We then converted them into TAG and coenzyme (CoA) and used adaptive biasing force (ABF) simulations to explore the egress pathways of the products. We identify their escape routes, which are aligned with their respective entry pathways. Visualization of the substrate and product pathways and their interactions with DGAT1 is expected to guide future experimental design to better understand DGAT1 structure and function.</p>","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":"46 11","pages":""},"PeriodicalIF":3.4,"publicationDate":"2025-04-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jcc.70108","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143849148","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The Effects of Conformational Sampling and QM Region Size in QM/MM Simulations: An Adaptive QM/MM Study With Model Systems","authors":"Holden Paz,&nbsp;Silvan Beck,&nbsp;Richmond Lee,&nbsp;Junming Ho,&nbsp;Haibo Yu","doi":"10.1002/jcc.70109","DOIUrl":"https://doi.org/10.1002/jcc.70109","url":null,"abstract":"<p>Molecular properties in combined quantum mechanics and molecular mechanics (QM/MM) simulations have been shown to be dependent on the size of the quantum mechanical (QM) region and the amount of conformational sampling. Previous studies have largely focused on enzymatic systems, which have made it difficult to distinguish the effects of QM region size and conformational sampling from other factors including QM-MM boundary artifacts and the boundary effects. This study uses the difference-based adaptive solvation QM/MM method to investigate the tautomerization reactions of alanine and aspartate in explicit solvent. The choice of computationally tractable systems enables the decoupling of QM region size effects from other factors and a direct comparison of free energy surfaces with potential energy surfaces (PESs). The results show that (1) it is crucial to properly account for thermal fluctuations along the reaction pathways, and (2) free energy surfaces converge rapidly with increasing QM region size, whereas charge transfer requires a slightly larger QM region to achieve convergence. These findings are expected to guide future studies of enzymatic systems and other complex systems where QM/MM methods are applied.</p>","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":"46 11","pages":""},"PeriodicalIF":3.4,"publicationDate":"2025-04-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jcc.70109","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143849160","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Computational Study of Complexation in LiH:nNH3 (n = 1–4) Clusters: An Interplay Among Hydrogen, Dihydrogen, and Lithium Bonds","authors":"Krishna,&nbsp;Lalit Kumar Saini,&nbsp;Mukesh Pandey","doi":"10.1002/jcc.70114","DOIUrl":"https://doi.org/10.1002/jcc.70114","url":null,"abstract":"<p>Ab initio and density functional theory (DFT) calculations are employed to investigate LiH:nNH₃ (<i>n</i> = 1–4) cluster complexes. The nature of the interactions is analyzed using molecular electrostatic potential maps, quantum theory of atoms in molecules, delocalization indices, and electron density difference maps. In the presence of LiH, NH₃ molecules engage in several types of noncovalent interactions, namely, hydrogen bonding (HB), lithium bonding (LB), and dihydrogen bonding (DHB). The LiH:NH₃ dimer is stabilized primarily through Li···N interactions. The role of these noncovalent interactions in complexes having more than one NH₃ molecule, for example, hetero-trimer, tetramer, and pentamer structures, is also examined. Increasing the number of NH₃ molecules enhances the number of HB sites. Additionally, the strengths of LB and DHB interactions associated with HB-bonded NH₃ molecules increase. Interaction energy estimates and many-body energy decomposition analysis suggest that increasing NH₃ molecules increases cooperativity, approaching ~10% of the total interaction's energy in the case of tetramers and pentamers.</p>","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":"46 11","pages":""},"PeriodicalIF":3.4,"publicationDate":"2025-04-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jcc.70114","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143849152","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Collisional Dynamics of Newly Detected Protonated Dicyanoacetylene (\u0000 \u0000 \u0000 \u0000 \u0000 NC\u0000 \u0000 \u0000 4\u0000 \u0000 \u0000 \u0000 \u0000 NH\u0000 \u0000 \u0000 +\u0000 \u0000 \u0000 \u0000 $$ {mathrm{NC}}_4{mathrm{NH}}^{+} $$\u0000 ) With He at Low Interstellar Temperatures","authors":"Pooja Chahal,&nbsp;T. J. Dhilip Kumar","doi":"10.1002/jcc.70103","DOIUrl":"https://doi.org/10.1002/jcc.70103","url":null,"abstract":"&lt;div&gt;\u0000 \u0000 &lt;p&gt;Cyanopolyyne and protonated-dicyanopolyyne molecules always get special attention for their detection in the interstellar medium. The rotational quantum dynamics for the collision of recently detected protonated dicyanoacetylene (&lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;msub&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mtext&gt;NC&lt;/mtext&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mn&gt;4&lt;/mn&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;/msub&gt;\u0000 &lt;msup&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mtext&gt;NH&lt;/mtext&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mo&gt;+&lt;/mo&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;/msup&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;annotation&gt;$$ {mathrm{NC}}_4{mathrm{NH}}^{+} $$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt;) with He is studied to get the inelastic rate coefficients till temperature range of 100 K. An accurate potential energy surface (PES), computed using ab initio methods, has been developed for the &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;msub&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mtext&gt;NC&lt;/mtext&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mn&gt;4&lt;/mn&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;/msub&gt;\u0000 &lt;msup&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mtext&gt;NH&lt;/mtext&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mo&gt;+&lt;/mo&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;/msup&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;annotation&gt;$$ {mathrm{NC}}_4{mathrm{NH}}^{+} $$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt;–He collision system. The PES was developed with the coupled cluster, that is, the CCSD(T)-F12b method in combination with the aug-cc-pVTZ basis set. The 2D PES has a global minimum with a value of −239.19 &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;msup&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mtext&gt;cm&lt;/mtext&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mo&gt;−&lt;/mo&gt;\u0000 &lt;mn&gt;1&lt;/mn&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;/msup&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;annotation&gt;$$ {mathrm{cm}}^{-1} $$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt;. The analytical fitting of this 2D PES is done to obtain the radial coefficients, that give cross-sections for &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;msub&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mtext&gt;NC&lt;/mtext&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mn&gt;4&lt;/mn&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;/msub&gt;\u0000 &lt;msup&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mtext&gt;NH&lt;/mtext&gt;\u0000","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":"46 11","pages":""},"PeriodicalIF":3.4,"publicationDate":"2025-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143849236","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Through-Space/Through-Bond Energy Decomposition Analysis Clarifies the Mechanism of Transition Mutation in DNA Containing O6-Methylguanine Lesion","authors":"Mariia V. Ivonina,&nbsp;Yuuichi Orimoto,&nbsp;Yuriko Aoki","doi":"10.1002/jcc.70091","DOIUrl":"https://doi.org/10.1002/jcc.70091","url":null,"abstract":"<div>\u0000 \u0000 <p>In this work, we advance the previously developed Through-Space/Through-Bond (TS/TB) orbital interaction analysis and extend it to a new Through-Space/Through-Bond Energy Decomposition Analysis (TS/TB-EDA). These methods are applied to investigate the mechanism behind the transition mutation from guanine:cytosine (G:C) to adenine:thymine (A:T) in DNA containing O6-methylguanine (O6-MeG) lesions. The mutagenicity of O6-MeG has long been debated, with various geometric and energetic factors proposed. Using TS/TB and TS/TB-EDA, we compare the electronic structures of damaged and undamaged base pairs at the mutation site during DNA replication, emphasizing the energetic components that influence base pair binding. Our analysis explores the strengths of individual orbital interactions, such as <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mi>π</mi>\u0000 </mrow>\u0000 <annotation>$$ pi $$</annotation>\u0000 </semantics></math>-bonds and hydrogen bonds, as well as decomposes the total binding energy between DNA bases into the physical components. We find that the electronic structure of the O6-MeG lesion closely resembles that of A rather than G, while the O6-MeG:T pair exhibits energetic and geometric characteristics similar to A:T. This similarity suggests the explanation for the polymerase's preference for pairing O6-MeG with T. The obtained results are consistent with experimental data and provide insights into the high O6-MeG:T mismatch rate observed in O6-MeG damaged DNA sequences.</p>\u0000 </div>","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":"46 11","pages":""},"PeriodicalIF":3.4,"publicationDate":"2025-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143845851","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}