Magdalena Abramiuk, Carlos Acevedo-Rocha, Abdulrahman Alogaidi, Fraser Armstrong, Amulyasai Bakshi, Uwe T. Bornscheuer, Dominic J. Campopiano, Pimchai Chaiyen, Friedrich Johannes Ehinger, Sabine Flitsch, Jeremy N. Harvey, Donald Hilvert, Amanda G. Jarvis, Rhiannon E. H. Jones, Bruce R. Lichtenstein, Louis Y. P. Luk, Tara C. Lurshay, Thomas Malcomson, E. Neil G. Marsh, Neil R. McFarlane, Alexander McKenzie, Clare F. Megarity, Vicent Moliner, Adrian J. Mulholland, Ben Orton, Joelle N. Pelletier, Agata Raczyńska, Per-Olof Syrén, Sean Adeoti Thompson, Nicholas Turner, Francesca Valetti, Lu Shin Wong and Cathleen Zeymer
{"title":"Biocatalytic pathways, cascades, cells and systems: general discussion","authors":"Magdalena Abramiuk, Carlos Acevedo-Rocha, Abdulrahman Alogaidi, Fraser Armstrong, Amulyasai Bakshi, Uwe T. Bornscheuer, Dominic J. Campopiano, Pimchai Chaiyen, Friedrich Johannes Ehinger, Sabine Flitsch, Jeremy N. Harvey, Donald Hilvert, Amanda G. Jarvis, Rhiannon E. H. Jones, Bruce R. Lichtenstein, Louis Y. P. Luk, Tara C. Lurshay, Thomas Malcomson, E. Neil G. Marsh, Neil R. McFarlane, Alexander McKenzie, Clare F. Megarity, Vicent Moliner, Adrian J. Mulholland, Ben Orton, Joelle N. Pelletier, Agata Raczyńska, Per-Olof Syrén, Sean Adeoti Thompson, Nicholas Turner, Francesca Valetti, Lu Shin Wong and Cathleen Zeymer","doi":"10.1039/D4FD90023E","DOIUrl":"10.1039/D4FD90023E","url":null,"abstract":"","PeriodicalId":49075,"journal":{"name":"Faraday Discussions","volume":null,"pages":null},"PeriodicalIF":3.4,"publicationDate":"2024-08-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142015640","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}
Gil Alexandrowicz, Dmitri Babikov, Mark Brouard, Alexander Butler, Helen Chadwick, David W. Chandler, Michal Fárník, Jan Fingerhut, Hua Guo, Tibor Győri, Christian T. Haakansson, Dan J. Harding, Dwayne Heard, Brianna R. Heazlewood, David Heathcote, Nils Hertl, Pablo G. Jambrina, Geert-Jan Kroes, Olivia A. Krohn, Paul D. Lane, Viet Le Duc, Heather J. Lewandowski, Jérôme Loreau, Max McCrea, Kenneth G. McKendrick, Jennifer Meyer, Daniel R. Moon, Amy S. Mullin, Gilbert M. Nathanson, Daniel M. Neumark, Kang-Kuen Ni, Nitish Pal, Eva Pluhařová, Christopher Reilly, Patrick Robertson, Steven J. Sibener, Chris Sparling, Vimala Sridurai, Ajeet Srivastav, Matt Strutton, Arthur G. Suits, Joshua Wagner, Peter D. Watson, Roland Wester, Stefan Willitsch, Alec. M. Wodtke and Bum Suk Zhao
{"title":"Scattering in extreme environments: general discussion","authors":"Gil Alexandrowicz, Dmitri Babikov, Mark Brouard, Alexander Butler, Helen Chadwick, David W. Chandler, Michal Fárník, Jan Fingerhut, Hua Guo, Tibor Győri, Christian T. Haakansson, Dan J. Harding, Dwayne Heard, Brianna R. Heazlewood, David Heathcote, Nils Hertl, Pablo G. Jambrina, Geert-Jan Kroes, Olivia A. Krohn, Paul D. Lane, Viet Le Duc, Heather J. Lewandowski, Jérôme Loreau, Max McCrea, Kenneth G. McKendrick, Jennifer Meyer, Daniel R. Moon, Amy S. Mullin, Gilbert M. Nathanson, Daniel M. Neumark, Kang-Kuen Ni, Nitish Pal, Eva Pluhařová, Christopher Reilly, Patrick Robertson, Steven J. Sibener, Chris Sparling, Vimala Sridurai, Ajeet Srivastav, Matt Strutton, Arthur G. Suits, Joshua Wagner, Peter D. Watson, Roland Wester, Stefan Willitsch, Alec. M. Wodtke and Bum Suk Zhao","doi":"10.1039/D4FD90018A","DOIUrl":"10.1039/D4FD90018A","url":null,"abstract":"","PeriodicalId":49075,"journal":{"name":"Faraday Discussions","volume":null,"pages":null},"PeriodicalIF":3.4,"publicationDate":"2024-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141970078","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}
Daniel J. Auerbach, Dmitri Babikov, Alexander Butler, David W. Chandler, Jan Fingerhut, Hua Guo, Dan J. Harding, David Heathcote, Nils Hertl, Bin Jiang, Geert-Jan Kroes, Paul D. Lane, Jérôme Loreau, Stuart R. Mackenzie, Kenneth G. McKendrick, Daniel R. Moon, Gilbert M. Nathanson, Daniel M. Neumark, Rahul Pandey, George C. Schatz, Steven J. Sibener, Ajeet Srivastav, Claire Vallance, Robert A. B. van Bree, Joshua Wagner, Gilbert C. Walker, Peter D. Watson, Stefan Willitsch, Alec M. Wodtke and Bum Suk Zhao
{"title":"Scattering at condensed-phase surfaces: general discussion","authors":"Daniel J. Auerbach, Dmitri Babikov, Alexander Butler, David W. Chandler, Jan Fingerhut, Hua Guo, Dan J. Harding, David Heathcote, Nils Hertl, Bin Jiang, Geert-Jan Kroes, Paul D. Lane, Jérôme Loreau, Stuart R. Mackenzie, Kenneth G. McKendrick, Daniel R. Moon, Gilbert M. Nathanson, Daniel M. Neumark, Rahul Pandey, George C. Schatz, Steven J. Sibener, Ajeet Srivastav, Claire Vallance, Robert A. B. van Bree, Joshua Wagner, Gilbert C. Walker, Peter D. Watson, Stefan Willitsch, Alec M. Wodtke and Bum Suk Zhao","doi":"10.1039/D4FD90020K","DOIUrl":"10.1039/D4FD90020K","url":null,"abstract":"","PeriodicalId":49075,"journal":{"name":"Faraday Discussions","volume":null,"pages":null},"PeriodicalIF":3.4,"publicationDate":"2024-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141915508","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}
F. Javier Aoiz, Nadia Balucani, Astrid Bergeat, Alexander Butler, David W. Chandler, Gábor Czakó, Tibor Győri, Dwayne E. Heard, David Heathcote, Brianna R. Heazlewood, Nils Hertl, Pablo G. Jambrina, Ralf I. Kaiser, Olivia A. Krohn, Viet Le Duc, Jérôme Loreau, Stuart R. Mackenzie, Kenneth G. McKendrick, Jennifer Meyer, Gilbert M. Nathanson, Daniel M. Neumark, Rahul Pandey, Christopher Reilly, Patrick Robertson, George C. Schatz, Steven J. Sibener, Arthur G. Suits, Peter D. Watson, Roland Wester, Stefan Willitsch, Alec M. Wodtke and Bum Suk Zhao
{"title":"Scattering of larger molecules – part 2: general discussion","authors":"F. Javier Aoiz, Nadia Balucani, Astrid Bergeat, Alexander Butler, David W. Chandler, Gábor Czakó, Tibor Győri, Dwayne E. Heard, David Heathcote, Brianna R. Heazlewood, Nils Hertl, Pablo G. Jambrina, Ralf I. Kaiser, Olivia A. Krohn, Viet Le Duc, Jérôme Loreau, Stuart R. Mackenzie, Kenneth G. McKendrick, Jennifer Meyer, Gilbert M. Nathanson, Daniel M. Neumark, Rahul Pandey, Christopher Reilly, Patrick Robertson, George C. Schatz, Steven J. Sibener, Arthur G. Suits, Peter D. Watson, Roland Wester, Stefan Willitsch, Alec M. Wodtke and Bum Suk Zhao","doi":"10.1039/D4FD90021A","DOIUrl":"10.1039/D4FD90021A","url":null,"abstract":"","PeriodicalId":49075,"journal":{"name":"Faraday Discussions","volume":null,"pages":null},"PeriodicalIF":3.4,"publicationDate":"2024-08-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141905063","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}
Dmitri Babikov, Nadia Balucani, Astrid Bergeat, Mark Brouard, David W. Chandler, Matthew L. Costen, Michal Fárník, Hua Guo, Tibor Győri, Dwayne Heard, David Heathcote, Nils Hertl, Pablo G. Jambrina, Nathanael M. Kidwell, O. A. Krohn, Viet Le Duc, Jérôme Loreau, Stuart R. Mackenzie, Max McCrea, Kenneth G. McKendrick, Jennifer Meyer, Daniel R. Moon, Amy S. Mullin, Gilbert S. Nathanson, Daniel M. Neumark, Kang-Kuen Ni, Martin J. Paterson, Eva Pluhařová, Patrick Robertson, Christopher Reilly, George C. Schatz, Chris Sparling, Arthur G. Suits, Peter D. Watson, Roland Wester, Stefan Willitsch and Alec M. Wodtke
{"title":"Scattering of larger molecules – part 1: general discussion","authors":"Dmitri Babikov, Nadia Balucani, Astrid Bergeat, Mark Brouard, David W. Chandler, Matthew L. Costen, Michal Fárník, Hua Guo, Tibor Győri, Dwayne Heard, David Heathcote, Nils Hertl, Pablo G. Jambrina, Nathanael M. Kidwell, O. A. Krohn, Viet Le Duc, Jérôme Loreau, Stuart R. Mackenzie, Max McCrea, Kenneth G. McKendrick, Jennifer Meyer, Daniel R. Moon, Amy S. Mullin, Gilbert S. Nathanson, Daniel M. Neumark, Kang-Kuen Ni, Martin J. Paterson, Eva Pluhařová, Patrick Robertson, Christopher Reilly, George C. Schatz, Chris Sparling, Arthur G. Suits, Peter D. Watson, Roland Wester, Stefan Willitsch and Alec M. Wodtke","doi":"10.1039/D4FD90019G","DOIUrl":"10.1039/D4FD90019G","url":null,"abstract":"","PeriodicalId":49075,"journal":{"name":"Faraday Discussions","volume":null,"pages":null},"PeriodicalIF":3.4,"publicationDate":"2024-08-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141892341","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":"Spiers Memorial Lecture: Engineering biocatalysts","authors":"Donald Hilvert","doi":"10.1039/D4FD00139G","DOIUrl":"10.1039/D4FD00139G","url":null,"abstract":"<p >Enzymes are being engineered to catalyze chemical reactions for many practical applications in chemistry and biotechnology. The approaches used are surveyed in this short review, emphasizing methods for accessing reactivities not expressed by native protein scaffolds. The successful generation of completely <em>de novo</em> enzymes that rival the rates and selectivities of their natural counterparts highlights the potential role that designer enzymes may play in the coming years in research, industry, and medicine. Some challenges that need to be addressed to realize this ambitious dream are considered together with possible solutions.</p>","PeriodicalId":49075,"journal":{"name":"Faraday Discussions","volume":null,"pages":null},"PeriodicalIF":3.4,"publicationDate":"2024-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2024/fd/d4fd00139g?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141750535","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}
Douglas J. Fansher, Jonathan N. Besna and Joelle N. Pelletier
{"title":"Indigo production identifies hotspots in cytochrome P450 BM3 for diversifying aromatic hydroxylation†","authors":"Douglas J. Fansher, Jonathan N. Besna and Joelle N. Pelletier","doi":"10.1039/D4FD00017J","DOIUrl":"10.1039/D4FD00017J","url":null,"abstract":"<p >Evolution of P450 BM3 is a topic of extensive research, but screening the various substrate/reaction combinations remains a time-consuming process. Indigo production has the potential to serve as a simple high-throughput method for reaction screening, as bacterial colonies expressing indigo (+) variants can be visually identified <em>via</em> their blue phenotype. Indigo (+) single variants, indigo (−) single variants and a combinatorial library, containing mutations that enable the blue phenotype, were screened for their ability to hydroxylate a panel of 12 aromatic compounds using the 4-aminoantipyrine colorimetric assay. Recombination of indigo (+) single variants to create a multiple-variant library is a particularly useful strategy, as all top performing P450 BM3 variants with high hydroxylation activity were either indigo (+) single variants or contained multiple substitutions. Furthermore, active variants, as determined using the 4-AAP assay, were further characterized and several variants were identified that gave more than 90% conversion with 1,3-dichlorobenzene and predominantly formed 2,6-dichlorophenol; other variants showed significant substrate selectivity. This supports the hypothesis that substitution at positions that enable the indigo (+) phenotype, or hotspot residues, is a general mechanism for increasing aromatic hydroxylation activity. Overall, this research demonstrates that indigo (+) single variants, identified <em>via</em> colorimetric colony-based screening, may be recombined to generate a multiply-substituted variant library containing many variants with high aromatic hydroxylation activity. The combination of colony-based screening and other screening assays greatly accelerates enzyme engineering, as readily-identified indigo (+) single variants can be recombined to create a library of active multiple variants without extensive screening of single variants.</p>","PeriodicalId":49075,"journal":{"name":"Faraday Discussions","volume":null,"pages":null},"PeriodicalIF":3.4,"publicationDate":"2024-07-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141588953","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":"Concluding remarks: Reflections on the Faraday Discussion on New Directions in Molecular Scattering","authors":"Mark Brouard","doi":"10.1039/D4FD00118D","DOIUrl":"10.1039/D4FD00118D","url":null,"abstract":"<p >These concluding remarks summarize the <em>Faraday Discussion</em> on New Directions in Molecular Scattering. The discussion brought together scientists from a wide range of disciplines, from astrochemistry to coherent quantum control, and the submitted papers highlighted the need for innovation in experimental methods and computational tools to tackle more complex systems, relevant to chemistry in the real world. As recorded in the previous pages of this discussion, the meeting saw lively debate on numerous topical issues. This summary outlines some of the highlighted key developments in the field, and points towards future directions of molecular scattering research.</p>","PeriodicalId":49075,"journal":{"name":"Faraday Discussions","volume":null,"pages":null},"PeriodicalIF":3.4,"publicationDate":"2024-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2024/fd/d4fd00118d?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141613549","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}
Yasuhiro Umebayashi, Erika Otani, Hikari Watanabe and Jihae Han
{"title":"Speciation and dipole reorientation dynamics of glass-forming liquid electrolytes: Li[N(SO2CF3)2] mixtures of 1,3-propane sultone or tetrahydrothiophene-1,1-dioxide†","authors":"Yasuhiro Umebayashi, Erika Otani, Hikari Watanabe and Jihae Han","doi":"10.1039/D4FD00050A","DOIUrl":"10.1039/D4FD00050A","url":null,"abstract":"<p >Recently new ionic fluids such as super-concentrated electrolyte solutions, solvate ionic liquids and deep eutectic solvents have attracted much attention in the field of liquid electrolytes for next-generation electrochemical devices and processes. The basic composition of these new ionic fluids is similar among them; a solvent and a large/excess amount of salt mixtures, though the solvent is sometimes a solid at ambient temperatures. Here, we found and demonstrated that LiTFSA (TFSA = (CF<small><sub>3</sub></small>SO<small><sub>2</sub></small>)<small><sub>2</sub></small>N<small><sup>−</sup></small>) mixtures with 1,3-propane sultone (PS) or tetrahydrothiophene-1,1-dioxide (SL) yield a homogeneous liquid at room temperature within a wide range of compositions. In order to clarify the uniquely high Li<small><sup>+</sup></small> transference number in these mixtures, speciation and dipole reorientation dynamics were studied to provide evidence of large-size aggregate formation in these mixtures.</p>","PeriodicalId":49075,"journal":{"name":"Faraday Discussions","volume":null,"pages":null},"PeriodicalIF":3.4,"publicationDate":"2024-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141501897","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":"Concluding remarks: biocatalysis","authors":"Uwe T. Bornscheuer","doi":"10.1039/D4FD00127C","DOIUrl":"10.1039/D4FD00127C","url":null,"abstract":"<p >Biocatalysis is a rapidly evolving field with increasing impact in organic synthesis, chemical manufacturing and medicine. The <em>Faraday Discussion</em> reflected the current state of biocatalysis, covering the design of <em>de novo</em> enzymatic activities, but especially methods for the improvement of enzymes targeting a broad range of applications (<em>i.e.</em>, hydroxylations by P450 monooxygenases, enzymatic deprotection of organic compounds under mild conditions, synthesis of chiral intermediates, plastic degradation, silicone polymer synthesis, and peptide synthesis). Central themes have been how to improve an enzyme using methods of rational design and directed evolution, informed by computer modelling and machine learning, and the incorporation of new catalytic functionalities to create hybrid and artificial enzymes.</p>","PeriodicalId":49075,"journal":{"name":"Faraday Discussions","volume":null,"pages":null},"PeriodicalIF":3.4,"publicationDate":"2024-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2024/fd/d4fd00127c?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141490043","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}
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