7th October 2019: Our collaboration project with Prof. Zhu published in Nature Catalysis
Our computational results on the evaluation of natural and evolved alcohol dehydrogenase (ADH) for the synthesis of (13R, 17S)-methyl secol, of importance for the production of Levonorgestel or Gestodene, have been published in Nature Catalysis. Thanks Miguel Ángel Maria-Solano for the great work and thanks Prof. Zhu for this excellent collaboration! Looking forward to our next project!
May-October 2019: MATERNITY LEAVE
I have been on a maternity leave from May until October 2019 taking care of my beautiful son Pol. He is so cute and adorable!
29th July 2019: Our project on Tryptophan Synthase is published in Journal of American Chemical Society
Thanks to the excellent work by Miguel Angel Maria-Solano and Dr. Javier Iglesias-Fernández, our study on elucidating the allosteric driven conformational ensemble of TrpS has been published in JACS.
1st July 2019: Jordi Soler Parpal new CompBioLab group member
Jordi has been awarded the highly competitive FPU fellowship, congratulations Jordi and welcome to the group!
27th June 2019: Our collaboration project on micromotors with Samuel Sanchez published in Nature Communications
Meanwhile I am enjoying taking care of my son Pol, our project on the role of conformational dynamics and flexibility for micromotor self-propulsion is published in Nature Communications. Thanks Dr. Adrià Romero-Rivera and Dr. Ferran Feixas for the excellent work, and thanks Xavi, Tania and Samuel for this really nice collaboration! Looking forward to more!
26th May 2019: Lilly and RSEQ award
I was awarded the Lilly and RSEQ young investigator award at the Bienal conference in San Sebastián. Due to my advanced pregnancy, I was not able to participate in the conference, but Dr. Marc Garcia-Borràs gave an excellent talk about our main research findings. Thanks Marc, and thanks RSEQ and Lilly!
11th April 2019: Our collaboration project with Guada Sabio published in Nature
Thanks to the collaboration with Guada Sabio (CNIC) our computational insights on the role of p38gamma on liver cancer have been published in Nature. Thanks to the excellent work of Dr. Ferran Feixas on accelerated Molecular Dynamics simulations, we have been able to demonstrate that the inhibition mechanism of p38gamma is similar to those of CDK1-2. Thanks Ferran for the great work and thanks Guada for this excellent collaboration!
8th March 2019: Happy “woman’s day” and “Angewandte’s day”
Our results on the conformational landscape of monoamine oxidase (MAO-N) have been published in Angewandte Chemie Int. Ed. in the special issue to celebrate women’s day. Thanks Christian Curado-Carvallada, Dr. Ferran Feixas, and Dr. Javier Iglesias-Fernández for the great work on Markov State Models, accelerated MD and metadynamics!
1st February 2019: Dr. Marc Garcia-Borràs is back from UCLA and joins the CompBioLab team
After his highly successful postdoctoral period at UCLA with Prof. Houk, Marc is back to Girona with a Juan de la Cierva fellowship. We are very happy that you are back Marc!!! Welcome!!
1st January 2019: Dr. Nico Kress (MIB) visit
Dr. Nico Kress that did the PhD at the University of Stuttgart with Prof. Hauer and now is at MIB at the group of Prof. Flitsch is visiting us! Nico will be here for 4 months thanks to the awarded HPC-Europe fellowship.
1st October 2018: Carla Calvó and Guillem Casadevall start the PhD at CompBioLab
After defending their TFM thesis (they did a great job!), today Carla and Guillem have officially started the PhD at the group.
8th May 2017: Our paper on ADH selected as HOT article
Today we have heard that our article “Exploring the reversal of enantioselectivity on a Zinc-dependent Alcohol Dehydrogenase” (C7OB00482F) was added to the Organic Biomolecular Chemistry HOT article collection.
A ‘HOT’ article contains research which has been highlighted by the reviewers as being particularly interesting or particularly significant research. Congratulations Miguel Angel and Adrian!
1st May 2017: Collaboration agreement signed with BIOMAR
We have set up a collaboration with the company BIOMAR for the next 3-4 months. Thanks to this agreement, Carla Calvó will be in charge of performing the calculations for the project. This is great!
1st May 2017: Ferran Feixas joins the CompBioLab
I am very happy to announce that my friend and colleague Dr. Feixas will be part of the CompBioLab. He is an expert in accelerated Molecular Dynamics (aMD) simulations, and his expertise on drug discovery will be of extreme importance for the development of the ERC-2015-StG-679001-NetMoDEzyme project. Welcome Ferran!
15th March 2017: Christian Curado new CompBioLab member
The CompBioLab has a new member, Christian Curado, who has finally decided to move to the computational section of the Institute. He will do the PhD with me and will be paid thanks to the ERC-2015-StG-679001-NetMoDEzyme project. Christian will learn how to run Molecular Dyanmics simulations and will be applying Network models to rationalize and predict distal and active site mutations. Welcome Christian!
Today we have been informed that our H2020-MSCA-IF-2016-753045 (EnzVolNet project) by Javier Iglesias and me has been selected for funding (158,121.60€/2 years). This is our first CompBioLab Marie Curie project, and we are very happy to have Javi in our lab for two years (at least!).
19th December 2016: GALATEA cluster ready
The whole CompBioLab is very happy to announce that our GPU-based cluster is here and ready to be used. It is a 176-based Nvidia GTX 1080 GPU cards that has been purchased thanks to the ERC-2015-StG-679001-NetMoDEzyme project. The cluster provides more than 1.2 PFlops in total!!!
We have decided that the new cluster will be named GALATEA, for the following reasons:
15th September 2016: European Young Chemistry Awards
I have been selected as Finalist in the European Young Chemistry Awards, and have been given the opportunity to present the results from one of my papers at the EYCA Symposium. I did not win any of the medals, but I received a special mention by ANQUE. Here you have some pictures of the event:
1st July 2016: Ceremony of the Princess of Girona Foundation Awards
On July 1st, Andrés Salado-Elena Medel for Arts and Literature, Sergio Álvarez for entrepreneurship, Fundación Tomillo for social entity, Luz Rello for social award, and me for science received the FPdGi award at the Palau de Congressos in Girona. His majesty the King and her majesty the Queen of Spain, the honorable president of Catalonia, the secretary of state of education, the mayor of Girona, and the president of the FPdGi foundation gave us the award.
The whole ceremony was very emotional and beautiful, and it was the best birthday party I could ever have. It was hard to hold my tears, especially when his majesty the King gave the speech, and I remembered each person important in my life that have helped me in many different ways. The dinner party afterwards, by El Celler de Can Roca, was wonderful, and I got many compliments and nice words by previous awardees, politicians, and the whole Princess of Girona Foundation family. One day I would have never dreamed of, that I will remember my whole life!
Here you have some of the pictures of the event:
And the moment of the award:
25th May 2016: Real Sociedad Española de Química – Young researchers award
I am happy to announce that I have been awarded one of the four Young Researcher awards given by the Spanish Royal Society of Chemistry (Real Sociedad Española de Química- RSEQ)!!! These are individual awards designed to recognize young scientists (up to 40 years old, or 10 years after the PhD defense) that have shown scientific leadership in their area. In particular, I have received the award for “my solid trajectory in the field of theoretical and computational chemistry and my leadership capabilities”. This is great news! Thanks a lot RSEQ!!
19th April 2016: Princess of Girona Foundation Scientific Research Award
I have been awarded the 2016 Princess of Girona Foundation Research award, this is amazing and I feel extremely honored and happy! It is an individual award designed to recognize young scientists (up to 35 years old) with outstanding projects or research experiences in their discipline that are enterprising, innovative and show strong potential for future development. The award ceremony will take place the day of my birthday (July 1st!) in Girona. Check out the winner announcement ceremony that took place on April 19th in Valencia:
I get nervous every time I watch it! I would like to thank the Princess of Girona Foundation for this award and excellent opportunity.
Today it has been an incredible day with many interviews and photo shoots, many of them at the Dali museum in Figueres, one of my favorite places in Empordà:
8th March 2016: Happy “woman’s day”
Today is the International woman’s day. It is really sad that we still need to celebrate a “woman’s day”, this means that there is still a lot of work to do to have equal rights and to have the same opportunities no matter where are you from or which is your gender. I was interviewed in the local press to celebrate the day:
23rd February 2016: BSC computer time awarded
For the next March 1st-July 1st we will have computer time at the Minotauro GPU-cluster at BSC. This time we will have 288 kh for running our MD simulations!
29th January 2016: Espiga i Timó award
I feel very happy and honored to have received this Espiga i Timó award from the city council of my home town Castelló d’Empúries. This award is given every year to reward those instutions and/or persons that have stood out for a cultural or scientific activity. This has been a very special and touching day for me that I have celebrated with my family and friends. Thank you all!
27th October 2015: BSC computer time awarded
For the next Nov. 1st- Feb. 29th period, we will have computer time in the Minotauro GPU-cluster at the Barcelona Supercomputing Center. More specifically, 288 + 57.6 kh for running our MD simulations, great!
6th October 2015: ERC Starting Grant awarded
“We are pleased to inform you that your proposal has been retained for funding in this call”. This is what the email I received by ERC says.. Fantastic!! It looks like 2015 is the best year ever. I am super happy and I am looking forward already to starting my NetMoDEzyme project. I am also eager to read the reviews from the panel, but will have to wait four weeks for that!
1st-2nd October 2015: New Trends in Computational Chemistry
XRQTC has organized the fourth edition of the “New Trends” conference, where researchers from industry and academia meet for discussion, exchanging ideas and developing collaborations. I was invited to give a talk about Molecular Dynamics and enzyme catalysis. Really nice conference!
19th June 2015: 5-year Ramón y Cajal position awarded
Today is my happiest day ever! I have been awarded the prestigious Ramón y Cajal (RyC) contract for developing my research for the next 5 years. This is the first time I have such a long-time contract, 5 years sound like a permanent position to me. My name appears second in the list of 11 selected candidates.1st June 2015: new CompBioLab postdoc Marc Garcia-Borràs
I am happy to announce that Marc Garcia-Borràs with whom I have been working for the last years (12 papers together!) defended his PhD thesis on May 30th. Congratulations Dr. Garcia-Borràs! I am also extremely happy to announce that Marc today has joined the group as postdoctoral researcher. I am eager to keep working together but now on enzyme design projects!
15th May 2015: IQCC Strategic Research Plan
I have been involved in the discussion of the strategic research plan of the IQCC institute for the next three year period, and we have a first draft to be discussed with the rest of the members of the institute.
30th April 2015: The special issue on Protein Motion in Catalysis is now complete
The special issue is finally published with our paper on Molecular Dynamics Explorations of Active Site Structure of Designed and Evolved Enzymes: http://pubs.acs.org/doi/abs/10.1021/ar500452q
and our cover design!
16th April 2015: Our project SPINENZYMECAT project selected for funding
We have been notified that our MINECO I+D project SPINENZYMECAT (CTQ2014-59212/BQU, co-PIs: Prof. M. Swart and Dr. Osuna) has been selected for funding. The project amounts 116,160 € for three years, and has associated a PhD fellowship with it. Excellent news! We are now looking for candidates for the FPI contract.
9th March 2015: Invited speaker at the New trends in Computational Chemistry for industrial application
The conference will take place in Barcelona next October 2015. This is actually the 4th edition of the conference, whose major goals are to highlight the latest scientific advances within the broad field of computational chemistry in academia and industry. This workshop will provide the opportunity to bring together researchers from industry and academia for discussion, exchanging ideas and developing collaborations.
http://www.xrqtc.com/index.php/welcome.htmlMarch 2015: Selected as talented young researcher to attend the Lindau Meeting next summer!
This week I have been told that as my birthday present I will have the opportunity to attend the next Lindau meeting (June 28th-July 3rd) to meet and greet 70 Nobel prize winners. The meeting will take place in the small town of Lindau in Germany and will gather 650 young researchers (under 35). This will be an excellent opportunity to meet nobel prize winners in the fields of chemistry, physics, and medicine.
Thanks Marcel and ICREA for the nomination, and also the Lindau selection committee for this great opportunity!
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March 2015: Prof. Houk published 1000 papers!
This is an incredible accomplishment, congratulations Ken! I feel very proud to have contributed to the number (12 papers together), but I am specially happy about our 999th!
Houk and his research group have been extremely productive, publishing 58 papers in 2014 alone. Paper No. 999, co-authored by UCLA postdoctoral scholars Sílvia Osuna and Gonzalo Jiménez-Osés and graduate student Liz Noey, described their use of molecular dynamics to probe how directed evolution of enzymes leads to better catalysis.
News of this achievement posted on the UCLA Newsroom:
9-13th February 2015: Adrià at the CECAM workshop on QM/MM
Thanks to the CIG contribution, Adrià is attending the workshop on Hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) appraoches to Biochemistry and Beyond in Laussane (Switzerland).
Prof. Echegoyen invited me to visit his lab to discuss the latest results on our joint research projects and give a talk at UTEP. Although I was there for just a couple of days, the visit was very productive. I also had the opportunity to visit the labs and see how the molecules I have been studying for so many years are actually made! Thanks Maira, Lourdes, and Luis!
4th-21st February 2015: Research visit to UCLA!
I have visited the Houk lab for the third time since I left UCLA in 2012 (thanks to the CIG contribution). Seventeen days at the Houk lab and three objectives: submit the revised version of the accounts paper, and submit two more papers. On presidential day, we submitted the accounts and two days later the paper was accepted! The last day at UCLA, we submitted the second paper, and the third one was almost completed. The most productive seventeen days of my entire life! But not only productive, lots of celebrations and good moments to remember! Thanks Ken for these two wonderful weeks, and thanks also to Gonzalo, Pablo, and Gloria!