New paper – Insights into the Mechanistic Basis of Plasmid-Mediated Colistin Resistance from Crystal Structures of the Catalytic Domain of MCR-1

Tom Young’s summer project, funded by an RSC undergraduate bursary, enabled us to become involved in a project led by colleagues in biochemistry and together with Adrian Mulholland’s group in the Centre for Computational Chemistry. This work has just been published in Scientific Reports (Scientific Reports 7, Article number: 39392 (2017), doi:10.1038/srep39392) and there is a press release to go with it on the Bristol news page.

Full citation:

Insights into the Mechanistic Basis of Plasmid-Mediated Colistin Resistance from Crystal Structures of the Catalytic Domain of MCR-1, Philip Hinchliffe, Qiu E. Yang, Edward Portal, Tom Young, Hui Li, Catherine L. Tooke, Maria J. Carvalho, Neil G. Paterson, Jürgen Brem, Pannika R. Niumsup, Uttapoln Tansawai, Lei Lei, Mei Li, Zhangqi Shen, Yang Wang, Christopher J. Schofield, Adrian J Mulholland, Jianzhong Shen, Natalie Fey, Timothy R. Walsh & James Spencer, Scientific Reports 2017, 7,  Article number: 39392, doi:10.1038/srep39392

New paper just out!

x-rayAnother paper from my collaboration with Dr Jason Lynam at the University of York, testing our computational predictions about gold vinylidenes and then finding a whole lot of exciting chemistry:

“Dispersion, solvent and metal effects in the binding of gold cations to alkynyl ligands: implications for Au(I) catalysis”, out now as Advance Article on Chem. Commun., DOI: 10.1039/C5CC02629F.

Dial-a-Molecule Network Meeting on Computational Prediction of Reaction Outcomes and Optimum Synthetic Routes

This workshop took place on 10th and 11th September at the Weetwood Hall Conference Centre & Hotel in Leeds, and you can find out more about it on the Dial-a-Molecule website. I was invited to give a presentation on the ligand knowledge base approach, and my contribution title was: “Computational Prediction of Reaction Outcomes and Optimum Synthetic Routes”. Since then, I’ve developed 2 new collaborations with other attendees of the meeting and we’ve successfully applied for some seed-funding from the network – more about this soon.

Paper PDF reprint now available

Article CoverTogether with my former Bristol colleague, Dr Jesús Jover, now at the University of Barcelona, I wrote a Focus Review on computational tools for (homogeneous) catalysis in late 2013, titled “The Computational Road to Better Catalysts”. The ASAP version of this was published in late March and it was assigned to the July issue of Chemistry – An Asian Journal.

I can confirm that I now have a reprint pdf of the final version of this review, please get in touch if you can’t get hold of it in other ways.

Trip to York and Leeds

Despite regular Skype calls, sometimes a collaboration needs a visit, and so I travelled up to York at the start of June to meet with Dr Jason Lynam and catch up about our project. With our initial publication out (see Organometallics, 2014, 33, 1751-1791), this was a great opportunity to catch up and make plans for future papers and new projects.

Before returning to Bristol, I then attended the Annual Meeting of the National Federation of Women’s Institutes. For the Picture It… Chemistry project we are developing a series of workshops for WI federations and they very kindly invited me along to the Annual Meeting to find out more about the organisation and meet some members of the Board. And yes, there was “Jerusalem“! At the moment, this is also on the WI’s Media Centre page, here.

New Paper Published on Organometallics ASAP

Our latest paper has just appeared on the ASAP page for the ACS journal Organometallics: “Computational Discovery of Stable Transition Metal Vinylidene Complexes”, DOI: 10.1021/om500114u, arising from my collaboration with Dr Jason Lynam at York. The Bristol part of the work was started by two summer students, Ben Rawe (now at UBC) and Tim King (now at Cambridge) and then continued by a final year undergraduate project student, Keshan Bolaky; the rest of the calculations were done by yours truly. In this work we have explored substituent, metal and ligand effects on the thermodynamic preference for the vinylidene tautomer with both experiment and computation. This has allowed us to formulate a “recipe” for the stabilisation of vinylidenes by transition metal complexes. If you don’t have institutional access, I’d be happy to share via ACS Articles on Request, please get in touch!

Table of Content Graphic, Reprinted with permission from {COMPLETE REFERENCE CITATION}. Copyright {YEAR} American Chemical Society.

Table of Content Graphic, Organometallics, Article ASAP, DOI: 10.1021/om500114u. Reprinted with permission from Organometallics. Copyright 2014 American Chemical Society.

2013 Year Review

DSC_1445-copyAlmost spring already! So I have been rubbish with keeping the blog up-to-date, and now the easiest thing seems to be to write a quick review of 2013 and move on. Actually, it seemed that way in January, I just haven’t gotten around to actually doing this until now… No more procrastinating, here is my summary of 2013 highlights:

From January-March 2013, I was involved in a project with Prof. Chris Frost and his PhD student, Will Mahy, as well as Dr Paul Murray from CatScI Ltd., looking at copper-catalysed coupling reactions that showed some interesting experimental results. This collaboration was funded as one of a number of projects aimed at strengthening the links between researchers in catalysis based in Bath, Bristol and Cardiff, and contributed an additional 0.3 FTEs of my time. It still needs a bit more work when I can find the time, but we are hoping to publish some of the results in due course.

In February, I also hosted Dr Jason Lynam, from the University of York, who visited for a couple of days to make progress on our joint publication on transition metal-stabilised vinylidenes. The paper has now (as of early March 2014) been accepted for publication, details to follow soon.

In March, a meeting with Prof. Doug Stephan from the University of Toronto led to a low-level collaboration with Shawn Postle, on of Doug’s PhD student, aimed at establishing whether DFT-calculated parameters can be used in the context of frustrated Lewis pairs. Early results look promising…

April saw the annual Bristol Synthesis Meeting, as well as a visit from Dr Lee Higham from the University of Newcastle. Lee came to give a seminar (“Surprises in Primary Phosphine Chemistry and their Applications in Catalysis and Disease Imaging” and catch up with old friends (he was a postdoc in Prof. Paul Pringle‘s lab many moons ago), but also to discuss LKB parameters for some of his primary phosphine ligands and the introduction of E(SOMO) as a measure of ligand stability to our databases.

York Minster quite early one morning in June 2013

York Minster quite early one morning in June 2013

In May and June, my colleague Dr Jenny Slaughter and I got busy in the background to prepare posts and get the Picture It… Chemistry blog ready for launch.

June also saw my return visit to Jason Lynam in York (still working on the paper…), as well as a chance to catch up with Prof. Laurel Schafer from the University of British Columbia in Vancouver, interrupting her time in Oxford for a short visit to Bristol and give a seminar on “Catalytic Hydroaminoalkylation”. I first met Laurel at the GRC in Newport, RI in 2012, so this was a welcome opportunity to catch up about research and set the world to rights over dinner.

The start of July was taken up with the 20th EuCheMS Conference on Organometallic Chemistry (EuCOMC XX) in St. Andrews, a good opportunity to catch up with Dr Claire McMullin, find out about new developments in computational chemistry and organometallic catalysis, as well as plan a visit by Dr Mie Vilhelmsen to Bristol later in the year.

View of St. Andrews, taken from West Sands Beach

View of St. Andrews, taken from West Sands Beach

This was swiftly followed by the official launch of our Picture It… Chemistry blog on 10th July, attracting around 700 views on its first day and over 1,400 over the course of July. We also accompanied Jenny to Showoff Science, where she spiced up the evening with her talk about chillis.

Dr Jenny Slaughter at Science Showoff (image taken from Picture It... Chemistry Blog,

Dr Jenny Slaughter at Science Showoff (image taken from Picture It… Chemistry Blog,

August and September were relatively quiet and taken up with research, holiday and teaching preparation, as well as moving office. However, in late August the Picture It… Chemistry blog was mentioned on the Nature Chemistry Blogroll for Everyday Chemistry, leading to considerable spikes in visits to the blog at an otherwise quiet time of year.

October started with a visit from Dr Mie Vilhelmsen to the Centre for Computational Chemistry, where she gave a seminar on her work in the group of Prof. Stephen Hashmi in Heidelberg, “Cooperative Effects in Dual Gold Catalysis”, with the second slot taken up by yours truly, talking mostly about the project with Jason’s group, “(On the road to) Computational Optimisation of Organometallic Catalysts”. At the end of the month, I travelled to Texas to give a seminar at the Eastman Chemical Company in Longview, followed by 4 further research seminars at research active chemistry departments in the Dallas area (well, I was there already). The (somewhat knackering) 5 seminars in 5 days were as follows:

  • Monday, 28th October, Eastman Chemical Company, Longview, “Computational Tools for the Optimisation of Organometallic Catalysts”
  • Tuesday, 29th October, Texas Christian University, Fort Worth, “Applying Ligand Knowledge Bases to Pd-Catalysed Cross-Coupling”
  • Wednesday, 30th October, University of Texas in Dallas, “Discovery and Optimisation of Organometallic Catalysts: Maps and Mechanisms”
  • Thurday, 31st October, University of Texas in Arlington, “Computational Discovery of Stable Transition Metal Vinylidene Complexes”
  • Friday, 1st November, University of North Texas, Denton, “Computational Tools for the Optimisation of Organometallic Catalysis: P-Donor Ligands in Cross-Coupling and Hydroformylation”

The hospitality I experienced at all 5 sites was excellent and it was great to hear about so much diverse science, but also hear about research life on the other side of “the Pond”. while I’m extremely grateful to everybody who gave up their time to meet with me, I would especially like to thank my hosts, Damon Billodeaux (Eastman), Ben Janesko (TCU), Steve Nielsen and Ken Balkus (UTD), Peter Kroll and Rasika Dias (UTA) and Tom Cundari (UNT) for their hospitality.

The rest of the year was relatively quiet, so there were no more excuses but to knuckle down and write two invited reviews (both now accepted, more about this soon), as well as finish the paper with Jason and work on another paper about Claire’s work while she was a PhD student. Details to come once I have DOI numbers… Things were rounded off nicely when the Picture It… Chemistry blog got another mention from Nature Chemistry, this time showing us at No. 10 of the Top 10 Chemistry Blog Posts for a guest post on Aspirin, leading to a quadrupling of traffic on the blog. Not quite enough compensation for working most of the vacation on a book chapter with Jason and his colleague Dr John Slattery, but nearly…

I promise to try and do better with regular updates on the blog! Behind already, though…