Faraday Discussions最新文献_第5页

Poster list 海报列表

IF 3.4 3区化学

Faraday Discussions Pub Date : 2024-09-13

引用次数: 0

Spiers Memorial Lecture: NMR crystallography 核磁共振晶体学

IF 3.4 3区化学

Faraday Discussions Pub Date : 2024-09-06 DOI: 10.1039/D4FD00151F

Lyndon Emsley

引用次数: 0

Making the InChI FAIR and sustainable while moving to inorganics†‡ 在转向无机物的同时，使 InChI 具有 FAIR 和可持续性

IF 3.4 3区化学

Faraday Discussions Pub Date : 2024-09-04 DOI: 10.1039/D4FD00145A

Gerd Blanke, Jan Brammer, Djordje Baljozovic, Nauman Ullah Khan, Frank Lange, Felix Bänsch, Clare A. Tovee, Ulrich Schatzschneider, Richard M. Hartshorn and Sonja Herres-Pawlis

{"title":"Making the InChI FAIR and sustainable while moving to inorganics†‡","authors":"Gerd Blanke, Jan Brammer, Djordje Baljozovic, Nauman Ullah Khan, Frank Lange, Felix Bänsch, Clare A. Tovee, Ulrich Schatzschneider, Richard M. Hartshorn and Sonja Herres-Pawlis","doi":"10.1039/D4FD00145A","DOIUrl":"10.1039/D4FD00145A","url":null,"abstract":"The InChI (International Chemical Identifier) standard stands as a cornerstone in chemical informatics, facilitating the structure-based identification and exchange chemical information about compounds across various platforms and databases. The InChI as a unique canonical line notation has made chemical structures searchable on the internet at a broad scale. The largest repositories working with InChIs contain more than 1 billion structures. Central to the functionality of the InChI is its codebase, which orchestrates a series of intricate steps to generate unique identifiers for chemical compounds. Up to now, these steps have been sparsely documented and the InChI algorithm had to be seen as a black box. For the new v1.07 release, the code has been analyzed and the major steps documented, more than 3000 bugs and security issues, as well as nearly 60 Google OSS-Fuzz issues have been fixed. New test systems have been implemented that allow users to directly test the code developments. The move to GitHub has not only made the development more transparent but will also enable external contributors to join the further development of the InChI code. Motivation for this modernisation was the urgency to treat molecular inorganic compounds by the InChI in a meaningful way. Until now, no classic string representation fulfills this need of molecular inorganic chemistry. Currently bonds to metal centers are by definition disconnected which makes most inorganic InChIs meaningless at the moment. Herein, we propose new routines to remedy this problem in the representation of molecular inorganic compounds by the InChI.","PeriodicalId":49075,"journal":{"name":"Faraday Discussions","volume":"256 ","pages":" 503-519"},"PeriodicalIF":3.4,"publicationDate":"2024-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/fd/d4fd00145a?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142208832","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}

引用次数: 0

Concluding remarks: Dense ionic fluids: because sometimes, more is more 结束语：致密离子液体：因为有时多多益善

IF 3.4 3区化学

Faraday Discussions Pub Date : 2024-09-02 DOI: 10.1039/D4FD00150H

Rob Atkin

引用次数: 0

Introducing electron correlation in solid-state calculations for superconducting states† 在超导态的固态计算中引入电子相关。

IF 3.4 3区化学

Faraday Discussions Pub Date : 2024-08-30 DOI: 10.1039/D4FD00073K

Wilver A. Muriel, Trinidad Novoa, Carlos Cárdenas and Julia Contreras-García

引用次数: 0

Biocatalysis for industry, medicine and the circular economy: general discussion 生物催化用于工业、医药和循环经济：一般性讨论。

IF 3.4 3区化学

Faraday Discussions Pub Date : 2024-08-27 DOI: 10.1039/D4FD90025A

Abdulrahman Alogaidi, Fraser Armstrong, Amulyasai Bakshi, Uwe T. Bornscheuer, Gareth Brown, Isabelle Bruton, Dominic J. Campopiano, Daniel Dourado, Friedrich Johannes Ehinger, Sabine Flitsch, Artur Góra, Anthony P. Green, Donald Hilvert, Sumire Honda, Meilan Huang, Rhiannon E. H. Jones, Thomas King, Bruce R. Lichtenstein, Michal Lihan, Louis Y. P. Luk, Tara C. Lurshay, Stefan Lutz, E. Neil G. Marsh, Alexander McKenzie, Ben Orton, Joelle N. Pelletier, Agata Raczyńska, Lubomír Rulíšek, Peter Stockinger, Per-Olof Syrén, Nicholas Turner, Francesca Valetti, Marc Van der Kamp and Lu Shin Wong

引用次数: 0

Artificial, biomimetic and hybrid enzymes: general discussion 人造酶、仿生酶和混合酶：一般性讨论。

IF 3.4 3区化学

Faraday Discussions Pub Date : 2024-08-23 DOI: 10.1039/D4FD90024C

Carlos Acevedo-Rocha, Amulyasai Bakshi, Uwe T. Bornscheuer, Dominic J. Campopiano, Janko Čivić, Ivana Drienovská, Friedrich Johannes Ehinger, Andrew Gomm, Artur Góra, Anthony P. Green, Marko Hanzevacki, Jeremy N. Harvey, Donald Hilvert, Meilan Huang, Amanda G. Jarvis, Shina Caroline Lynn Kamerlin, Bruce R. Lichtenstein, Louis Y. P. Luk, Stefan Lutz, E. Neil G. Marsh, Alexander McKenzie, Vicent Moliner, Adrian Mulholland, Sílvia Osuna, Joelle N. Pelletier, Agata Raczyńska, Aditya Gopalakrishna Rao, Guto G. Rhys, Gerard Roelfes, Lubomír Rulíšek, Peter Stockinger, Katarzyna Szleper, Sean Adeoti Thompson, Nicholas Turner, Marc Van der Kamp, Guangcai Xu and Cathleen Zeymer

引用次数: 0

Regulation of transmembrane current through modulation of biomimetic lipid membrane composition† 通过调节仿生脂质膜成分调节跨膜电流

IF 3.4 3区化学

Faraday Discussions Pub Date : 2024-08-23 DOI: 10.1039/D4FD00149D

Zhiwei Shang, Jing Zhao, Mengyu Yang, Yuling Xiao, Wenjing Chu, Yilin Cai, Xiaoqing Yi, Meihua Lin and Fan Xia

{"title":"Regulation of transmembrane current through modulation of biomimetic lipid membrane composition†","authors":"Zhiwei Shang, Jing Zhao, Mengyu Yang, Yuling Xiao, Wenjing Chu, Yilin Cai, Xiaoqing Yi, Meihua Lin and Fan Xia","doi":"10.1039/D4FD00149D","DOIUrl":"10.1039/D4FD00149D","url":null,"abstract":"Ion transport through biological channels is influenced not only by the structural properties of the channels themselves but also by the composition of the phospholipid membrane, which acts as a scaffold for these nanochannels. Drawing inspiration from how lipid membrane composition modulates ion currents, as seen in the activation of the K+ channel in Streptomyces A (KcsA) by anionic lipids, we propose a biomimetic nanochannel system that integrates DNA nanotechnology with two-dimensional graphene oxide (GO) nanosheets. By modifying the length of the multibranched DNA nanowires generated through the hybridization chain reaction (HCR) and varying the concentration of the linker strands that integrate these DNA nanowire structures with the GO membrane, the composition of the membrane can be effectively adjusted, consequently impacting ion transport. This method provides a strategy for developing devices with highly efficient and tunable ion transport, suitable for applications in mass transport, environmental protection, biomimetic channels, and biosensors.","PeriodicalId":49075,"journal":{"name":"Faraday Discussions","volume":"257 ","pages":" 73-87"},"PeriodicalIF":3.4,"publicationDate":"2024-08-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142208841","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}

引用次数: 0

Prediction rigidities for data-driven chemistry† 数据驱动化学的预测刚性

IF 3.4 3区化学

Faraday Discussions Pub Date : 2024-08-23 DOI: 10.1039/D4FD00101J

Sanggyu Chong, Filippo Bigi, Federico Grasselli, Philip Loche, Matthias Kellner and Michele Ceriotti

{"title":"Prediction rigidities for data-driven chemistry†","authors":"Sanggyu Chong, Filippo Bigi, Federico Grasselli, Philip Loche, Matthias Kellner and Michele Ceriotti","doi":"10.1039/D4FD00101J","DOIUrl":"10.1039/D4FD00101J","url":null,"abstract":"The widespread application of machine learning (ML) to the chemical sciences is making it very important to understand how the ML models learn to correlate chemical structures with their properties, and what can be done to improve the training efficiency whilst guaranteeing interpretability and transferability. In this work, we demonstrate the wide utility of prediction rigidities, a family of metrics derived from the loss function, in understanding the robustness of ML model predictions. We show that the prediction rigidities allow the assessment of the model not only at the global level, but also on the local or the component-wise level at which the intermediate (e.g. atomic, body-ordered, or range-separated) predictions are made. We leverage these metrics to understand the learning behavior of different ML models, and to guide efficient dataset construction for model training. We finally implement the formalism for a ML model targeting a coarse-grained system to demonstrate the applicability of the prediction rigidities to an even broader class of atomistic modeling problems.","PeriodicalId":49075,"journal":{"name":"Faraday Discussions","volume":"256 ","pages":" 322-344"},"PeriodicalIF":3.4,"publicationDate":"2024-08-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/fd/d4fd00101j?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142208831","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}

引用次数: 0

Enzyme evolution, engineering and design: mechanism and dynamics: general discussion 酶的进化、工程和设计：机理和动力学：一般性讨论。

IF 3.4 3区化学

Faraday Discussions Pub Date : 2024-08-23 DOI: 10.1039/D4FD90022G

Carlos Acevedo-Rocha, Lukasz Berlicki, Uwe T. Bornscheuer, Dominic J. Campopiano, Pimchai Chaiyen, Janko Čivić, Zhiqi Cong, Friedrich Johannes Ehinger, Sabine Flitsch, Artur Góra, Marko Hanzevacki, Jeremy N. Harvey, Donald Hilvert, Florian Hollfelder, Amanda G. Jarvis, Bruce R. Lichtenstein, Stefan Lutz, Thomas Malcomson, E. Neil G. Marsh, Neil R. McFarlane, Alexander McKenzie, Adrian Mulholland, Sílvia Osuna, Joelle N. Pelletier, Agata Raczyńska, Gerard Roelfes, Lubomír Rulíšek, Peter Stockinger, Nicholas Turner, Francesca Valetti, Marc Van der Kamp, Mikael Widersten and Cathleen Zeymer

引用次数: 0