What's going on in our group

• Kick-off of our new HORIZON-MSCA doctoral network project "Glycoprotein N-glycosylation from non-life to eukaryotes: a doctoral network to expand the knowledge on a ubiquitous posttranslational modification of proteins" (GLYCO-N) in Naples. (12 Mar 2024).  Nine PhD positions available! 

• Our work on the mechanism of a newly discovered mucinase enzyme is out in Nature Catalysis! Simulations performed by our MSCA fellow Qinghua Liao. The work is an interdisciplinary collaboration with the groups of Henrik Clausen (DK), Bernhard Henrissat (FR), Paco Corzana (ES) and Ramón Hurtado-Guerrero (ES). Check out the Press release from Universidad de Zaragoza (in Spanish).

• Check out our new manuscript "Evolution of phosphorylase activity in ancestral  glycosyltransferase", in collaboration with the group of Tom Desmet (Ghent), published in ACS Catalysis. (Feb 2024)

• Carme gives an invited talk at the CECAM symposium MD@60 in Bangalore, India. (Feb 2024)

• Pridhi Balhara joins our group as master student. Welcome Pridhi! (Feb 2024)

• Carme talks at the 7th Iberian Carbohydrate Meeting in Sitges, Spain. (Jan 2024)

• Martín starts a new position at University of Lisbon, funded by Junta de Galicia. Congrats Martín!  we will miss you! (Dec 2023)

• Carme joins the Scientific Advisory Committee of the Hylleraas Centre for Quantum Molecular Sciences (Norway). (Nov 2023)

• Carme is appointed President of the governing board of the Computational Chemistry Group (GEQC) of the Spanish Royal Chemical Society (RSEQ). (Oct 2023)

• Check out our new manuscript "Control of substrate conformation by hydrogen bonding in a retaining β-endoglycosidase ", in collaboration with the group of Antoni Planas (Barcelona), published in Chemistry European Journal (Oct 2023). (Oct 2023).

• Carme delivered a keynote entitled "Fundamental aspects of enzyme catalysis to inform biotechnology approaches" at the Digitally Driven Biotechnology symposium in Copenhagen (Technical University of Denmmark). (Oct 2023).

• We deciphered the complete reaction mechanism of human O-GlcNAcase, a therapeutic target for neurodegeneration. Check out our new work "Human O-GlcNAcase uses a preactivated boat-like substrate conformation for catalysis: evidence from X-ray crystallography and QM/MM metadynamics", accepted in ACS Catalysis. Collaboration with Gideon J. Davies (UK), David. Vocadlo (Canada) and Lianne Willems (UK). Congratulations Martín!  (Oct2023).

• Carlos Álvarez, PhD student at Ghent University (group of Tom Desmet), visits our group for two months. Bienvenido Carlos! (Oct 2023)

• Mireia Via leaves the group to take a full-time position at the UB Office of International Research Projects. Congrats Mireia! we are very proud of you. (26 set 2023)

• Our manuscript "Molecular basis for bacterial N-glycosylation by a soluble HMW1C-like N-glycosyltransferase", with Bea as first author, is accepted in Nature Communications. Great collaboration with the group of Ramón Hurtado from BIFI-University of Zaragoza. Congratulations Bea!  (Sept 2023).

See Press release.

• Irene gives a talk on substrate-assisted mechanisms in glycosidase catalysis at the Annual meeting of the Institute of Theoretical and Computational Chemistry of the UB  (IQTCUB). (Sept 2023)

• Professor Jaakko Akola from the Norwegian University of Science and Technology (NTNU) starts a sabbatical in our group. Velkommen Jaakko!  (Aug 2023)

• Carme gave an invited talk at the Gordon Research Conference (GRC) "Carbohydrate-Active Enzymes for Glycan Conversions" in Andover (USA). (July 2023).

• Group members present their work at the biennial meeting of the Spanish Royal Chemical Society (Bienal 2023) in Zaragoza. Bea gave an oral communication, Irene and Oriol gave flash presentations. (June 2023).

• Together with Marcel Swart (UdG), Carme co-organizes the symposium on Computational Chemistry of the biennial meeting of the Spanish Royal Chemical Society (Bienal 2023). (June 2023)

• Former postdoc Mariana Morais, who is now PI at CNPEM-Brazil, visits us for three weeks. Benvinda Mariana! (June 2023)

• Ignacio Jesús Sanz, PhD student at the University of Zaragoza (group of Pedro Merino) visits our group for three months. Bienvenido Nacho!  (May 2023)

• Irene comes back from a 3m-stay in the group of Elisa Fadda in Maynooth University (Ireland). Welcome back Irene! (May 2023)

• Bea starts a 3m-stay in the group of Fabio Pietrucci (Sorbonne University, Paris).  Au revoire Bea! (April 2023).

• Bea's work on the catalytic mechanism of family GH116  glycoside hydrolases is out in ACS Catalysis. Collaboration with Gideon J. Davies (York, UK), Salila  Pengthaison and James R. Ketudat Cairns (Suranaree University of Technology, Thailand). Congrats Bea! (April 2023)

• Check out our new article in Current Opinion in Chemical Biology on sugar distortions along the reaction coordinate of glycosidases. Recently discovered differences between endo- and exo-acting enzymes. Collaboration with former group members Mariana A. B. Morais and Alba Nin-Hill (another highly gender-biased manuscript...). (March 2023)

• Our work on the mechanism of the unknown gut bacterium mannoside phosphorylase (UhgbMP) has been published in ACS Catalysis. This project stated time ago when Mercedes Alfonso-Prieto was postdoc in our group and has been finalized by Irene Cuxart. Nice collaboration with Isabelle André  and Gabrielle Potocky-Veronese from the University of Tolouse. A manuscript co-authored only by women (5) is a rare event in our field! (March 2023)

• We participated in the activities of the international day of women and girls in science organized by the Equal Opportunuties Committees of Sciences Departments of UB. Today, we talked about our research to a group of high school students from INS Bisbe Sevilla (Calella, Barcelona).  Martín and Bea instructed them on protein visualization in virtual reality. It was a lot of fun!  (17 Feb, 2023)

• We welcome Marina Corbella, new postdoc fellow coming from Uppsala University (group of S. C. Lynn Kamerlin). Marina did her PhD in the group of Carles Curutxet at the Department of Pharmacy (UB). Benvinguda Marina!  (Feb 2023)

• Carme participated in the round table "From women's eyes", organized by the European Center of Molecular adn Atomic Calculations (CECAM) on the occasion of the international day of women adn girls in science.  (Feb 10, 2023)

• We enjoyed the visit of Birgit Strodel, from Forschungzentrum Jülich, who gave a  very nice talk at IQTC on mechanisms of esterase enzymes at IQTC. Birgit was the PhD supervisor of Qinhgua Liao (Feb 8, 2023) 

• Giacomo Salvatori, PhD student at the University of Pisa (group of Benedetta Mennucci) visits our group for four months. Benvenuto Giacomo!  (Feb 2023)

• Alexander Robertson, PhD student at the University fo York (group of Lianne Willems), visits our group for three weeks. Welcome Alex! (Jan 2023)

• Mathilde Armand, PhD student at the University of Potiers (France), visits our group for two weeks. Mathilde works with our collaborators Ives Blériot and Sébasthien Thibaudeau. Today she gave us a very nice (and clear) seminar about capturing glycosyl cations by NMR.  Bienvenue Mathilde! (Nov 2022)

• Just out in Nature Communications: Phosphorylation regulates interaction wand electronic transport in cytochromes at the respiratory chain. Collaboration with IBEC scientists Pau Gorostiza, Marina Giannotti and Anna Lagunas, as well as Irene Díaz-Moreno from CSIC in Sevilla. Simulations by Alex Gomila (IBEC) and Alba Nin-Hill. (Nov 2022)

• Check out our new work about the epimerization of glucoric to galacturonic acid in the active site of UDP-GlcA 4-epimerase, just published in Angew. Chem. Int. Ed. !  Simulations by Oriol Esquivias and former group member Joan Coines, who started them. Very nice collaboration with our experimental colleagues from the University of Graz (Austria), Annika Borg and Bernd Nidetzky. (Nov 2022)

• The 2nd meeting of our ERC-funded project CARBOCENTRE took place in our Department, with people from York (UK, groups of Gideon J. Davies and Lianne Willems) and Leiden (NL, group of Herman S. Overkleeft). (Oct 2022)

• Albert Thor Thorhallsson, postdoc at Birgitte Zeuner's lab (DTU Copenhaguen) arrived for a 2m stay in our group to learn QM/MM metadynamics. Velkomin Albert!

• Carme and José Pablo attended the 14th Carbohydrate Bioengineering Meeting in Norway, where Carme talked about non-Koshland GH mechansims. It was an intense meeting, with many discusions with colleagues and collaborators. (Sept 2022)

• Carme delivers talks at MDMM 2022 in Gdansk (Poland) and also at the Carbohydrate Bioengineering Meeting (CBM14) in Oslo (Norway). (Sept 2022)

• Qinghua delivers a contributed talk at the CECAM symposium "20 years of metadynamics" on our recent work on the nechanism of Akkermansia muciniphila AM0627 mucinase. (Sept 2022)

• Carme delivers an invited talk at the CECAM symposium "20 years of metadynamics" on glycosidase mechanisms. Below with Laio and Parrinello:

• Mariana Morais leaves to CNPEM (Brazil) after a 3-month stay in our group. We hope he comes back next year to continue our on-going collaboration. Photo after farewell lunch is available on the group photos section. (Aug 2022)

• Our work "Structural and mechanistic insights into the cleavage of clustered O-glycan patches-containing glycoproteins by mucinases of the human gut" has been accepted in Nature Communications. Collaboration with Ramón Hurtado (Zaragoza), Francisco Corzana (La Rioja) and Hernrik Clausen (Copenhagen). Computer simulations (microsecond time scale MD and QM/MM metadynamics) by Qinghua Liao. Congrats Qinghua!  (July 2022)

• Òscar and Daniel defended their respective Master Theses with very high marks. Felicitats Òscar! Parabéns Daniel! (July 2022)

• Carme delivers a plenary address at the 30th International Carbohydrate Symposium: "Modeling glycosylation reactions in CAZymes hand-in-hand with experiments". Alba, Bea and Irene presented posters on theor work on β-galactocerebrosidase, O-fucosyltransferase 1 and lacto-N-biosidase, respectively. (July 2022)

• We welcome two new summer students: Laura Meiya Mazo and Carlos Cruz. Benvinguts al grup! (Jul 2022)

• Thomas wins an Assistant Professor position at the Free University of Amsterdam (VU Amsterdam)!! Supercongratulations Thomas!! We will miss you. (June 2022)

• Irene won one of the Best Poster Prizes at MolSim2022. Congrats Irene! (June 2022)

• Carme delivered an invited talk at MolSim2022 (Erice, Italy), a symposium in honor of Michael Klein's 80 birthday.

• We welcome Mert Sagiroglugil, a new PhD student coming from Hacettepe University (Turkey). Hoşgeldiniz Mert! (June 2022).

• Our work "A Single hydrogen bond controls the selectivity of transglycosylation vs hydrolysis in family 13 glycoside hydrolases" is published in J. Phys. Chem. Lett. Collaboration with our former postdoc Binju Wang (Xiamen University), Jung Wu (Jiangnan University) and Isabelle André (Tolouse Biotechnology Institute).

• Mariana Morais, former group postdoc that is currently senior scientist at CNPEM (Brazil), visits us for three months. Benvinda Mariana!  (May 2022).

• Another very successful edition (the 5th!) of the CECAM School on QM/MM Approaches for Biochemistry (Lausanne, May 16-20, 2022). Co-organized by Mauro Boero, Pablo Campomanes, Ari Seitsonen and Carme Rovira. Group postdio Qinghua Liao was teacher in the practical exercises.

• Our work "Enzymatic hydrolysis of human milk oligosaccharides. The molecular mechanism of Bifidobacterium bifidum lacto-N-biosidase" is published in ACS Catalysis. Collaboration with our friends form IQS Antoni Planas, Xevi Biarnés and Magda Faijes. This is Irene's first manuscript as first author. Congrats!! (06-Apr-2022).

• Do not misss Bea's talk at the Gen-mix series of CECAM. She will talk about her work on O-fucosyltransferase 1 (POFUT1) (Mar 2022).

• • Oriol leaves to the University of Amsterdam for a 3 month secondment in the group of Bernd Ensing. Lucky of you Oriol! 

  • Check out our recent review on the engineering of carbohydrate-active enzymes published  in J. Phys. Chem. B. Special issue “Computational Advances in Protein Engineering and Enzyme Design”, edited by Lynn Kamerlin and Etienne Derat (Feb 2022).

  • We attend the inauguration of the exhibition about the life and work of Rosalind Franklin. Rosalind Franklin: icona de la lluita feminista en el món científic - Universitat de Barcelona. Curators: Alicia Guasch & Carme Rovira

  • Carme speaks at the Biocatalysis Network of the Spanish Royal Chemical Society (Oct 2021).

• • Carme gave a virtual talk at the Barcelona Supercomputing Center (BSC-CNS) as part of the BSC-CNS Life sciences and the Bioinfo4Women seminar series. "Using Computers to Understand how Carbohydrates are Processed in Nature". The talk is available in Youtube. (7-Sept-2021).

  • We welcome the new PhD student José Pablo Rivas and our group support researcher Mireia Via. Welcome to the QSBio group José Pablo and Mireia!!  (September 2021).

  • We welcome Thomas Hansen, a new postdoctoral fellow coming from Jeroen Codee Lab at the University of Leiden (the Netherlands). Welcom Thomas! (August 2021).

  • First group outing since 2019! We went to Montserrat (25 June 2021).

  • Alba gives an invited talk at the virtual symposium of the computational chemistry group of the Spanish Royal Chemical Society. (17-Jun-2021).

  • We welcome Martín Calvelo, a new postdoctoral fellow coming from Rebeca Fandiño Lab at CIQUS (Santiago de Compostela, Spain). Benvindo Martín! (June 2021).

  • Carme speaks on glycosidase mechanisms at the 7th European Chemical Biology Symposium (on-line event). 26-28 May, 2021.

  • Alba wins the first Prize of the Computational Chemistry Group of the Spanish Royal Chemical Society for his work on the β-galactocerebrosidase enzyme. This prize was awarded to the best chemistry paper published by a PhD in 2020. Congrats Alba!! (20-May-2021).

  • We are looking for a part-time projects manager associated to the ERC funded project CARBOCENTRE. More information: https://www.iqtc.ub.edu/vacancies/project-manager-carme-rovira 

  • One PhD position in computational glycobiology are available in our lab to work on the ERC funded project CARBOCENTRE. Application deadline May 7th. More information: https://euraxess.ec.europa.eu/jobs/632832

  • Group member Qinghua Liao has been awarded a very prestigious Marie Skłodowska-Curie (MSCA) grant. Super congratulations Qinghua!!! (11-Feb-2021)

  • Two postdoc positions in computational glycobiology are available in our lab to work on the ERC funded project CARBOCENTRE. Application deadline Feb 28th. More information: https://sites.google.com/site/roviralab/links

  • Bea wins one of the poster prizes of the IQTC virtual meeting 2021, for her work on the glycosylation mechanism catalyzed by N-acetylglucosaminiltransferase V (29-Jan-2021).

  • Carme participates in the panel discussion of the Bioexcel virtual workshop "Best Practices in QM/MM Simulation of Biomolecular Systems". (29-Jan-2021).

  • Joan defended her PhD Thesis on substrate-assisted catalysis in glycosidases. His work received the qualification of Excellent Cum Laude. Congrats Joan!  (20-Jan-2021).

  • "El glaseado que camufla al coronavirus". Don't miss this didactic article on glycans by Fernando Gomollón-Bel in El País. It highlights the work of Rommie Amaro and Elisa Fadda on the spike protein of SARS-CoV-2 and includes comments by Carme.

  • Our work "Two distinct catalytic pathways for GH43 xylanolytic enzymes unveiled by X-ray and QM/MM simulations" is published in Nature Communications. Simulations by former postdoc Mariana Morais (now senior researcher at CNPEM, Brasil) and PhD student Joan Coines. Collaboration with Mario Murakami team at CNPEM, Brazil.  Congratulations Mariana and Joan! (14-Jan-2021).

  • Carme delivers an invited talk at the BioExcel Virtual Workshop on Best Practices in QM/MM Simulation of Biomolecular Systems. Her talk on "Modeling catalytic mechanisms in carbohydrate-active enzymes with QM/MM MD methods", is available in Youtube. (12-Jan-2021).

  • Oriol wins one of the "Tesimarató" prizes! (Tesimarató is a contest in which PhD students of the Chemistry Dept present their work in just 4 min for a general audience). Felicitats Oriol! (Nov 2020).

  • Carme is awarded an ERC Synergy grant, together with G. J. Davies (UK) and H. S. Overkleeft (KL).  ERC SyG results here. Congrats to the glycotriad!  (Nov 2020).

            University of Barcelona press release

            University of Leiden press release

            Article in La Vanguardia

  Comment on the web of the Spanish Royal Chemical Society 

          We will be seeking for talented and highly motivated postdocs and PhD candidates soon !!        

• • Alba defended her PhD Thesis on mechanisms of carbohydrate-active enzymes acting on 5- and- 6-membered sugars. Her work received the qualification of Excellent Cum Laude Congrats Alba!  (Oct 2020).

  • The most beautiful Chinese-Catalan baby, Wenqi Reese Liao, was born this week. Congratulations to proud parents Qinghua and Qian!  (Oct. 2020)

  • Our new work on the catalytic mechanism of the β-galactocerebrosidase enzyme deficient in Krabbe disease is out in ACS Catalysis. It has been selected as "Editor's Choice" and cover issue. Congrats Alba! (soon-to-be Dr. Nin) (Oct 2020).

  • Qinghua wins a prestigious Beatriu de Pinós postdoc position. Congrats Qinghua!

  • We welcome Alberto Pérez de Alba, visiting PhD student from the University of Amsterdam (Bernd Ensing group) (Aug2020).

  • Our work on the mechanism of N-acetylglucosaminyltransferase I, an anticancer target, is published in ACS Catalysis. Calculations by Beatriz Piniello. Congrats Bea!  (Aug 2020).

  • Former postdoc Mariana Morais becomes senior researcher at the National Center of Research in Energu adn Materials (CNPEM, Brazil). Muitas felicidades Mariana!! (Jul 2020).

  • We welcome Qinghua Liao, a new postdoctoral collaborator (María de Maeztu fellow) coming from Lynn Kamerlin Lab (Uppsala University, Sweden). 欢迎 Qinghua! (Jul 2020).

  • Our work  "An epoxide intermediate in glycosidase catalysis" has been published in ACS Central Science. A very nice inter-continental collaboration with the groups of G. J. Davies (UK), S. J. Williams (Australia), M. Sollogoub (France), A. J. Bennet (Canada) and J. J. Barbero (Spain). Calculations by former PhD students Lluís Raich and Víctor Rojas. See also comment by D. J. Vocadlo in ACS Cent. Sci.: "A Shut-and-Open Case: An Epoxide Intermediate Spotted in the Reaction Coordinate of a Family of Glycoside Hydrolases". (Apr 2020).

  • Visiting postoc Mariana Morais goes back to Brazil to continue with her research at the Brazilian Center for Research in Energy and Materials. We will miss you Mariana!  (March 2020).

• • Our work on the engineering of a glycosidase to act as phosphorylase is just published in JACS. Congratulations Joan !! (computational side at UB). Collaboration with David Tezé and Birte Svenson (experimental side at DTU) (Jan 2020).

  • A review on mannosidase mechanisms is available in Curr. Opin. Struct. Biol. Collaboration with the groups of Gideon J. Davies (York) and Spencer J. Williams (Melbourne) (Jan 2020).

  • A review from our group on the modeling of glycoside hydrolase reaction mechanisms is published in Curr. Opin. Chem. Biol.  (special issue on mechanistic biology) (Nov 2019).

• • We welcome new PhD student Daniil Mnevets from Belarus State University (Nov 2019).

  • Beatriz and Irene successfully defend their Msc theses (with very high marks) on mechanisms of carbohydrate-processing enzymes.  They will son start PhD. Congrats! (Sept 2019).

  • Joan and Mariana give flash presentations on glycosidase mechanisms at EUROCARB in Leiden (July 3, 2019).

  • Carme receives the Emil Fisher award of the European Carbohydrate Organisation and gives the opening plenary at EUROCARB in Leiden (June 30, 2019).

• New edition of the CECAM School "Hybrid Quantum Mechanics / Molecular Mechanics (QM/MM) Approaches to Biochemistry and Beyond" (April 8-12, 2019) organized by Mauro Boero, Ari Setisonen, Pablo Campomanes and Carme Rovira.

• We welcome Mariana Morais, one-year visiting postdoc from the National Center for Research in Energy and Materials (CNPEM, www.cnpem.br) in Brazil. Bem-vinda à Barcelona! (March 2019)

• Group postdoc Kshatresh D. Dubey just became Assistant Professor at Shiv Nadar University in Delhi (India). Congratulations Kshatresh! (March 2019)

• We welcome Annika Borg, visiting student from Graz University of Technology (Graz, Austria) (Feb 2019).

• Registration is open for the 5th edition of the CECAM school "Hybrid Quantum Mechanics / Molecular Mechanics (QM/MM) Approaches to Biochemistry and Beyond". April 8, 2019 to April 12, 2019 in Lausanne.

• We welcome the new PhD student Oriol Esquivias (Jan 2019).

• Our paper on the protonation state of the intermediate of chitinases is out in Chem. Eur. J. (collaboration with X. Biarnés and A. Planas from Institut Químic de Sarrià). Congratulations Joan!

• Binju obtained a permanent position, within the prestigious Thousand Talents Plan, at Xiamen University. Supercongratulations Binju! we will miss you.

• Our work on the mechanism of glycogen biosynthesis catalyzed by the enzyme glycogenin is published in Nature. Collaboration with research teams of B. G. Davis and W. W. Yue at the University of Oxford. Simulations performed by Lluís Raich and previous group member Javier Iglesias. News BSC. Congratulations Lluís and Javi!!

• Lluís starts a postdoc at Freie Universität Berlin. Good luck! We will miss you!

• We welcome Kshatresh Dutta Dubey, a new postdoctoral collaborator coming from Uppsala University (Oct  2018).

• We welcome Myriam Torres, a visiting PhD student from the group of Pedro Nieto at the University of Sevilla (Sept-Nov 2019)

• We welcome new master students Irene Cuixart, Iker Zapiráin and Beatriz Piniello.

• Lluís deffends his PhD Thesis "Unveiling protein-substrate interactions and conformations that influence catalysis in carbohydrate-active enzymes". Congratulations Dr. Raich !!!

• The molecular mechanism of hydrogen peroxide dismutation by catalase-peroxidase unveiled. See our recent paper in Chem. Eur. J. (editorially selected as Hot Paper). Congratulations Binju!

• Our work on the H2O2-dependent activity of lytic polysaccharide monooxygenases (LPMOs) is out in ACS Catalysis (collaboration with Paul H. Walton and Gideon J. Davies, UK, and Sason Shaik, Israel). Congratulations Binju! (January 2018).

• Redesigning the coumarin scaffold into small bright fluorophores with properties useful for cell imaging (work lead by Vicente Marchan from our Department). Just accepted in Journal of Organic Chemistry. Congratulations Alba!  (January 2018).

• Can an alcohol act as an acid/base catalyst in water solution? you will find the solution in our new manuscript just accepted in ACS Catalysis, in collaboration with Albert Moyano from our Department. Congratulations Lluís! (January 2018).

• We welcome the new master student Charlotte Madill, coming from Imperial College London, and the new project student David Almacellas from the UB (October 2017).

• Lluís and Carme give flash and keynote presentations, respectively, at the 19th European Carbohydrate Symposium (EUROCARB 2017, Barcelona July 2-6, 2017).

• New edition of the CECAM School "Hybrid Quantum Mechanics / Molecular Mechanics (QM/MM) Approaches to Biochemistry and Beyond" (May 15-19, 2017) organized by Mauro Boero, Ari Setisonen, Ursula Röthlisberger and Carme Rovira.

• • Lluís and Carme speak at the 12th Carbohydrate Bioengineering Meeting (CBM12) in Vienna (April 23-26, 2017).

  • Carme receives the City of Barcelona Award in the category of Experimental Sciences and Technology from the Mayor Ada Colau (Saló de Cent of the City Hall, February 2017). News UB. News BSC

• • Latest Víctor PhD thesis work on the binding of a thiolate-protected gold cluster to a protein is out in Nanoscale. Congratulations Víctor and Lluís!

  • We celebrated the Chinese New Year with a wonderful meal at Binju's home. 多谢。Binju, Ming Wei and Yuhan !!  (January 28, 2017).

  • Congratulations to Lluís and Santi for their recently accepted JACS papers on the contribution of shape and charge to the inhibition of a family GH99 endo-alpha-1,2-mannanase (Lluís) and the conformational reaction coordinate of GH125 alpha-mannosidases (Santi). Collaboration with S. J. Williams, (Australia) and G. J. Davies (UK). January 2017.

  • Our work on the novel mechanism of a beta-mannanase with a lysozyme-like fold is out in ACS Central Science. Calculations perfomed by Lluís. Collaboration with E. T. Goddard-Borger and S. J. Williams (Australia) and G. J. Davies (UK). November 8, 2016.

  • Mertxe becomes Assistant Professor (Junior-Profesorin) at Heinrich Heine Universität Düsseldorf. Congratulations Mertxe!!!  we will miss you a lot.

  • We welcome Binju Wang, a new postdoctoral collaborator from the Hebrew University of Jerusalem (11 Sept. 2016).

  • Alba Nin-Hill and Joan Coines deffended their Master theses on carbohydrate-active enzyme mechanisms (July 14-15, 2016). Felicitats**2 !!

  • Lluís speaks at the CECAM workshop "Structural and Functional Annotation of Bioinorganic Systems: Perspectives and Challenges from Theory and Experiments" in Pisa, Italy (May 25, 2016).

  • Joan wins best poster prize at MASTERQUIMICA XII, the anual exhibition of posters made by Master's students of the Chemistry Department (May 18, 2016). Congrats Joan!

  • Carme delivers a keynote at PRACEdays16 in Prague (May 11, 2016). Interview.

  • Our study of the transglycosylation mechanism in Saccharomyces cerevisiae Gas2 is out in JACS (Mar. 2016). Collaboration with R. Hurtado-Guerrero (Zaragoza, Spain). Press release (in Spanish).

  • Carme joins the Editorial Advisory Board of ACS Catalysis (Jan. 2016).

  • Lluís wins a poster prize at the conference "New Trends of Computational Chemistry for Industry Applications" (Barcelona, 1-2 Oct. 2015). Poster entitled "The conformational free energy landscape of beta-xylose reveals a two-fold catalytic itinerary for beta-xylosidases". Congrats Lluís !!

  • Our work on the mechanism of the catalase-like activity in horseradish peroxidase is out in JACS (Aug 2015).

  • Our perspective on reaction mechanisms in carbohydrate-active enzymes is ACS Editor's choice and JACS Spotlight (June 2015).

  • The CECAM school  "Hybrid Quantum Mechanics / Molecular Mechanics (QM/MM) Approaches to Biochemistry and Beyond" was held again in Lausanne in Feb. 2015 (Previous editions: 2013, 2011).

• • Our paper on the mechanism of catalase-peroxidase is JACS Spotlight (May 2014).

  • Our article on GH47 alpha-mannosidases is highlighted in Chemistry Views (Oct. 2012).

  • Our article on GH47 alpha-mannosidase selected as VIP in Angew. Chem. Int. Ed. (Sept. 2012).

  • Albert Ardèvol wins Suschem prize, awarded to the best paper published by a PhD student during 2011 (June 2012). Congrats Albert!!

  • Our paper on the mechanism of glycosidic bond formation receives a VIP classification in Angew. Chem. Int. Ed. (Oct 2011).

  • CPMD 2011 meeting (Barcelona, Sept. 2011) was a great success. Thanks to all participants and collaborators. Special thanks to Xevi Biarnés that designed the web page and organized the registration process.