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Molecular Dynamics Simulations of Self-Assembled E2(SW)6E2 Peptide Nanofibers: Implications for Drug Delivery and Biomimetic Material Design. 自组装E2(SW)6E2肽纳米纤维的分子动力学模拟：对药物传递和仿生材料设计的影响。
IF 3.7
ACS Physical Chemistry Au Pub Date : 2025-05-08 eCollection Date: 2025-05-28 DOI: 10.1021/acsphyschemau.5c00028
Karinna Mendanha, Guilherme Colherinhas
{"title":"Molecular Dynamics Simulations of Self-Assembled E<sub>2</sub>(SW)<sub>6</sub>E<sub>2</sub> Peptide Nanofibers: Implications for Drug Delivery and Biomimetic Material Design.","authors":"Karinna Mendanha, Guilherme Colherinhas","doi":"10.1021/acsphyschemau.5c00028","DOIUrl":"10.1021/acsphyschemau.5c00028","url":null,"abstract":"<p><p>This work investigates the molecular dynamics of the peptide nanofiber E<sub>2</sub>(SW)<sub>6</sub>E<sub>2</sub>, a biomolecule/structure in an aqueous solution, characterized by hydrophilic and hydrophobic contrasts. Through classical molecular dynamics simulations, the study examines the energetic, structural, and dynamic properties of this nanofiber, with a focus on energetic and hydrogen bond (HB) interactions between peptides and peptide-water. Simulations of different fiber lengths indicate that larger models exhibit increased structural stability and longer HB lifetimes, contributing to enhanced fiber flexibility and integrity. Additionally, the analysis of the mass density profile along the nanofiber length reveals local decreases (but not zero) in mass density. The results further emphasize the potential of these structures for applications in ion and drug transport due to their hydrophobic core and hydrophilic surface. This work provides a comprehensive understanding of molecular interactions in self-assembled bionanomaterials in aqueous solutions.</p>","PeriodicalId":29796,"journal":{"name":"ACS Physical Chemistry Au","volume":"5 3","pages":"302-315"},"PeriodicalIF":3.7,"publicationDate":"2025-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12123548/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144200233","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Conductance Measurements of Polar Molecules in a Nonconducting Solvent. 极性分子在非导电溶剂中的电导测量。
IF 3.7
ACS Physical Chemistry Au Pub Date : 2025-04-26 eCollection Date: 2025-05-28 DOI: 10.1021/acsphyschemau.5c00021
Clark Otey, Mukund Sharma, Jazmine Prana, Thomas M Czyszczon-Burton, Alejandro Hernandez, María Camarasa-Gómez, Daniel Hernangómez-Pérez, Michael S Inkpen
{"title":"Conductance Measurements of Polar Molecules in a Nonconducting Solvent.","authors":"Clark Otey, Mukund Sharma, Jazmine Prana, Thomas M Czyszczon-Burton, Alejandro Hernandez, María Camarasa-Gómez, Daniel Hernangómez-Pérez, Michael S Inkpen","doi":"10.1021/acsphyschemau.5c00021","DOIUrl":"10.1021/acsphyschemau.5c00021","url":null,"abstract":"<p><p>Solution-based single-molecule conductance measurements of α,ω-bis-(carboxylic acids) are conveniently performed using a high-boiling-point nonconducting ethereal solvent. First-principles calculations support experimental observations that linear oligoalkanes exhibit the expected exponential decay of conductance with length, whereas junctions comprising cyclic bridge hydrocarbons of different lengths and/or structures exhibit a similar conductance.</p>","PeriodicalId":29796,"journal":{"name":"ACS Physical Chemistry Au","volume":"5 3","pages":"249-253"},"PeriodicalIF":3.7,"publicationDate":"2025-04-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12123542/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144200230","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Conductance Measurements of Polar Molecules in a Nonconducting Solvent 极性分子在非导电溶剂中的电导测量
IF 3.7
ACS Physical Chemistry Au Pub Date : 2025-04-26 DOI: 10.1021/acsphyschemau.5c0002110.1021/acsphyschemau.5c00021
Clark Otey, Mukund Sharma, Jazmine Prana, Thomas M. Czyszczon-Burton, Alejandro Hernandez, María Camarasa-Gómez*, Daniel Hernangómez-Pérez* and Michael S. Inkpen*, 
{"title":"Conductance Measurements of Polar Molecules in a Nonconducting Solvent","authors":"Clark Otey,&nbsp;Mukund Sharma,&nbsp;Jazmine Prana,&nbsp;Thomas M. Czyszczon-Burton,&nbsp;Alejandro Hernandez,&nbsp;María Camarasa-Gómez*,&nbsp;Daniel Hernangómez-Pérez* and Michael S. Inkpen*,&nbsp;","doi":"10.1021/acsphyschemau.5c0002110.1021/acsphyschemau.5c00021","DOIUrl":"https://doi.org/10.1021/acsphyschemau.5c00021https://doi.org/10.1021/acsphyschemau.5c00021","url":null,"abstract":"<p >Solution-based single-molecule conductance measurements of α,ω-bis(carboxylic acids) are conveniently performed using a high-boiling-point nonconducting ethereal solvent. First-principles calculations support experimental observations that linear oligoalkanes exhibit the expected exponential decay of conductance with length, whereas junctions comprising cyclic bridge hydrocarbons of different lengths and/or structures exhibit a similar conductance.</p>","PeriodicalId":29796,"journal":{"name":"ACS Physical Chemistry Au","volume":"5 3","pages":"249–253 249–253"},"PeriodicalIF":3.7,"publicationDate":"2025-04-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsphyschemau.5c00021","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144146504","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
IF 3.7
ACS Physical Chemistry Au Pub Date : 2025-03-26
Alexander J. Menke, Joseph H. Reibenspies, Casey J. Patterson-Gardner, Alexander M. Engstrom, R. Scott Lokey and Eric E. Simanek*, 
{"title":"","authors":"Alexander J. Menke,&nbsp;Joseph H. Reibenspies,&nbsp;Casey J. Patterson-Gardner,&nbsp;Alexander M. Engstrom,&nbsp;R. Scott Lokey and Eric E. Simanek*,&nbsp;","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":29796,"journal":{"name":"ACS Physical Chemistry Au","volume":"5 2","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":3.7,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acsphyschemau.4c00103","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144441815","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
IF 3.7
ACS Physical Chemistry Au Pub Date : 2025-03-26
{"title":"","authors":"","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":29796,"journal":{"name":"ACS Physical Chemistry Au","volume":"5 2","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":3.7,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/pgv005i002_1916363","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144358247","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
IF 3.7
ACS Physical Chemistry Au Pub Date : 2025-03-26
{"title":"","authors":"","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":29796,"journal":{"name":"ACS Physical Chemistry Au","volume":"5 2","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":3.7,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/pgv005i002_1916362","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144441814","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
IF 3.7
ACS Physical Chemistry Au Pub Date : 2025-03-26
Linn Katinka Emhjellen, Vincent Thoréton, Wen Xing and Reidar Haugsrud*, 
{"title":"","authors":"Linn Katinka Emhjellen,&nbsp;Vincent Thoréton,&nbsp;Wen Xing and Reidar Haugsrud*,&nbsp;","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":29796,"journal":{"name":"ACS Physical Chemistry Au","volume":"5 2","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":3.7,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acsphyschemau.4c00111","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144441816","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
IF 3.7
ACS Physical Chemistry Au Pub Date : 2025-03-26
André Rodrigues-Pinheiro, Amanda F. Gouveia, Elson Longo, Juan Andrés and Miguel A. San-Miguel*, 
{"title":"","authors":"André Rodrigues-Pinheiro,&nbsp;Amanda F. Gouveia,&nbsp;Elson Longo,&nbsp;Juan Andrés and Miguel A. San-Miguel*,&nbsp;","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":29796,"journal":{"name":"ACS Physical Chemistry Au","volume":"5 2","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":3.7,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acsphyschemau.4c00062","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144441817","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
IF 3.7
ACS Physical Chemistry Au Pub Date : 2025-03-26
Kamila Závacká, Ľubica Vetráková, Johannes Bachler, Vilém Neděla and Thomas Loerting*, 
{"title":"","authors":"Kamila Závacká,&nbsp;Ľubica Vetráková,&nbsp;Johannes Bachler,&nbsp;Vilém Neděla and Thomas Loerting*,&nbsp;","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":29796,"journal":{"name":"ACS Physical Chemistry Au","volume":"5 2","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":3.7,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acsphyschemau.4c00093","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144441813","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
IF 3.7
ACS Physical Chemistry Au Pub Date : 2025-03-26
Mohamed A. Morsy*, Thomas F. Garrison, Michael R. Kessler, Mohammad H. A. Mhareb and Hosny Zahr El-Deen, 
{"title":"","authors":"Mohamed A. Morsy*,&nbsp;Thomas F. Garrison,&nbsp;Michael R. Kessler,&nbsp;Mohammad H. A. Mhareb and Hosny Zahr El-Deen,&nbsp;","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":29796,"journal":{"name":"ACS Physical Chemistry Au","volume":"5 2","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":3.7,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acsphyschemau.4c00106","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144441820","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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