{"title":"Exploring chemical reactivity through a combined conceptual DFT and ELF topology approach","authors":"Bastien Courbière, Julien Pilmé","doi":"10.1007/s00894-024-06144-3","DOIUrl":null,"url":null,"abstract":"<div><h3>Context</h3><p>In a proof-of-concept study, we explore how a combined approach using the topology of the electron localization function (ELF) and the condensed dual descriptor (DD) function can guide the optimal orientation between reactants and mimic the potential energy surfaces of molecular systems at the beginning of the chemical pathway. The DD has been chosen for its ability to evaluate the regioselectivity of neutral and soft species and to potentially mimic the interaction energy obtained from the mutual interactions between nucleophilic and electrophilic regions of the building blocks under perturbative theory.</p><h3>Method</h3><p>Our method has been illustrated with examples in which the optimal orientation of several systems can be successfully identified. The limitations of the presented model in predicting chemical reactivity are outlined in particular the influence of the selected condensation scheme.</p></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":null,"pages":null},"PeriodicalIF":2.1000,"publicationDate":"2024-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s00894-024-06144-3.pdf","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Molecular Modeling","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1007/s00894-024-06144-3","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"BIOCHEMISTRY & MOLECULAR BIOLOGY","Score":null,"Total":0}
引用次数: 0
Abstract
Context
In a proof-of-concept study, we explore how a combined approach using the topology of the electron localization function (ELF) and the condensed dual descriptor (DD) function can guide the optimal orientation between reactants and mimic the potential energy surfaces of molecular systems at the beginning of the chemical pathway. The DD has been chosen for its ability to evaluate the regioselectivity of neutral and soft species and to potentially mimic the interaction energy obtained from the mutual interactions between nucleophilic and electrophilic regions of the building blocks under perturbative theory.
Method
Our method has been illustrated with examples in which the optimal orientation of several systems can be successfully identified. The limitations of the presented model in predicting chemical reactivity are outlined in particular the influence of the selected condensation scheme.
期刊介绍：
The Journal of Molecular Modeling focuses on "hardcore" modeling, publishing high-quality research and reports. Founded in 1995 as a purely electronic journal, it has adapted its format to include a full-color print edition, and adjusted its aims and scope fit the fast-changing field of molecular modeling, with a particular focus on three-dimensional modeling.
Today, the journal covers all aspects of molecular modeling including life science modeling; materials modeling; new methods; and computational chemistry.
Topics include computer-aided molecular design; rational drug design, de novo ligand design, receptor modeling and docking; cheminformatics, data analysis, visualization and mining; computational medicinal chemistry; homology modeling; simulation of peptides, DNA and other biopolymers; quantitative structure-activity relationships (QSAR) and ADME-modeling; modeling of biological reaction mechanisms; and combined experimental and computational studies in which calculations play a major role.
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