{"title":"","authors":"Xuanyu Zhu*, and , Francesco Paesani*, ","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":"21 14","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":5.7,"publicationDate":"2025-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.5c00407","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144671683","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Joshua Edzards*, Julia Santana-Andreo, Holger-Dietrich Saßnick and Caterina Cocchi*,
{"title":"","authors":"Joshua Edzards*, Julia Santana-Andreo, Holger-Dietrich Saßnick and Caterina Cocchi*, ","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":"21 14","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":5.7,"publicationDate":"2025-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.5c00399","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144671687","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Akhil Shajan, Danil Kaliakin, Abhishek Mitra, Javier Robledo Moreno, Zhen Li, Mario Motta, Caleb Johnson, Abdullah Ash Saki, Susanta Das, Iskandar Sitdikov, Antonio Mezzacapo and Kenneth M. Merz*,
{"title":"","authors":"Akhil Shajan, Danil Kaliakin, Abhishek Mitra, Javier Robledo Moreno, Zhen Li, Mario Motta, Caleb Johnson, Abdullah Ash Saki, Susanta Das, Iskandar Sitdikov, Antonio Mezzacapo and Kenneth M. Merz*, ","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":"21 14","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":5.7,"publicationDate":"2025-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.5c00114","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144671689","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"","authors":"","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":"21 14","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":5.7,"publicationDate":"2025-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/ctv021i014_1962182","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144671746","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Benchmark of Approximate Quantum Chemical and Machine Learning Potentials for Biochemical Proton Transfer Reactions.","authors":"Guilherme M Arantes, Jan Řezáč","doi":"10.1021/acs.jctc.5c00690","DOIUrl":"10.1021/acs.jctc.5c00690","url":null,"abstract":"<p><p>Proton transfer reactions are among the most common chemical transformations and are central to enzymatic catalysis and bioenergetic processes. Their mechanisms are often investigated using DFT or approximate quantum chemical methods, whose accuracy directly impacts the reliability of the simulations. Here, a comprehensive set of semiempirical molecular orbital and tight-binding DFT approaches, along with recently developed machine learning (ML) potentials, are benchmarked against high-level MP2 reference data for a curated set of proton transfer reactions representative of biochemical systems. Relative energies, geometries, and dipole moments are evaluated for isolated reactions. Microsolvated reactions are also simulated using a hybrid QM/MM partition. Traditional DFT methods offer high accuracy in general but show markedly larger deviations for proton transfers involving nitrogen-containing groups. Among approximate models, RM1, PM6, PM7, DFTB2-NH, DFTB3, and GFN2-xTB show reasonable accuracy across properties, though their performance varies by chemical group. The ML-corrected (Δ-learning) model PM6-ML improves accuracy for all properties and chemical groups and transfers well to QM/MM simulations. Conversely, standalone ML potentials perform poorly for most reactions. These results provide a basis for evaluating approximate methods and selecting potentials for proton transfer simulations in complex environments.</p>","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":" ","pages":"7149-7159"},"PeriodicalIF":5.7,"publicationDate":"2025-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144525460","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Peter Reinholdt*, Karl Michael Ziems, Erik Rosendahl Kjellgren, Sonia Coriani, Stephan P. A. Sauer and Jacob Kongsted,
{"title":"","authors":"Peter Reinholdt*, Karl Michael Ziems, Erik Rosendahl Kjellgren, Sonia Coriani, Stephan P. A. Sauer and Jacob Kongsted, ","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":"21 14","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":5.7,"publicationDate":"2025-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.5c00375","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144671678","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Luigi Crisci*, Federico Lazzari and Vincenzo Barone*,
{"title":"","authors":"Luigi Crisci*, Federico Lazzari and Vincenzo Barone*, ","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":"21 14","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":5.7,"publicationDate":"2025-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.5c00797","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144671680","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Yu Wang*, Maxine Luo, Matthias Reumann and Christian B. Mendl*,
{"title":"","authors":"Yu Wang*, Maxine Luo, Matthias Reumann and Christian B. Mendl*, ","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":"21 14","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":5.7,"publicationDate":"2025-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.5c00525","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144671686","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"","authors":"Xinyuan Liang, Renxi Liu and Mohan Chen*, ","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":"21 14","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":5.7,"publicationDate":"2025-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.5c00496","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144671688","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Anthony Val Canillas Camposano, Even Marius Nordhagen, Anders Malthe-So̷renssen and Henrik Andersen Sveinsson*,
{"title":"","authors":"Anthony Val Canillas Camposano, Even Marius Nordhagen, Anders Malthe-So̷renssen and Henrik Andersen Sveinsson*, ","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":"21 14","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":5.7,"publicationDate":"2025-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.5c00722","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144671692","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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