Xiongyi Huang‡, Marc Garcia-Borràs‡, Kun Miao, S. B. Jennifer Kan, Arjun Zutshi, K. N. Houk, Frances H. Arnold
(‡: These authors contributed equally)
A Biocatalytic Platform for Synthesis of Chiral α-Trifluoromethylated Organoborons
ACS Cent. Sci., vol.5, iss.2, p.270-276, (2019)
ChemRxiv, September 26, (2018)
Russell D. Lewis1, Marc Garcia-Borràs1, Matthew J. Chalkley, Andrew R. Buller, K. N. Houk, S. B. Jennifer Kan, Frances H. Arnold
(1 R.D.L. and M.G.-B. contributed equally to this work)
Catalytic iron-carbene intermediate revealed in a cytochrome c carbene transferase
Proc Natl Acad Sci USA, vol.115, iss.28, p.7308-7313, (2018)
Guangyue Li, Youcai Qin, Nicolas T. Fontaine, Matthieu Ng Fuk Chong, Miguel Angel Maria-Solano, Ferran Feixas, Xavier F. Cadet, Rudy Pandjaitan, Marc Garcia-Borràs*, Frederic Cadet*, Manfred T. Reetz*
Machine Learning Enables Selection of Epistatic Enzyme Mutants for Stability Against Unfolding and Detrimental Aggregation
ChemBioChem, Accepted for publication, (2020)
DOI: 10.1002/cbic.202000612 (Open Access)
Liliana Calzadíaz Ramírez, Carla Calvó-Tusell, Gabriele M. M. Stoffel, SteffenLindner, Sílvia Osuna, Tobias J. Erb, Marc Garcia-Borràs*, Arren Bar-Even*, Carlos G.Acevedo-Rocha*
In vivo selection for formate dehydrogenases with high efficiency and specificity towards NADP+
ACS Catal., vol.10, iss.14, p.7512-7525, (2020)
bioRxiv, April 3, (2020)
DOI: 10.1101/2020.04.02.022350 (Open Access).
Adrian Romero-Rivera‡, Marc Garcia-Borràs‡*, Sílvia Osuna*
(‡: The authors have equally contributed to the work)
The role of conformational dynamics in the evolution of retro-aldolase activity
ACS Catal., vol.7, iss.12, p.8524-8532, (2017)
DOI: 10.1021/acscatal.7b02954 (Open Access)
Dr. Marc Garcia-Borràs (b. 1988, Sant Feliu de Guíxols) obtained his PhD with academic honors at the University of Girona (2012-2015, Cum Laude, Extraordinary PhD Award), under the supervision of Prof. Miquel Solà and Dr. Josep M. Luis. He worked on the computational study of the structure and reactivity of endohedral (metallo-)fullerenes. After a short (6 months) postdoc stay in the group of Dr. Osuna (UdG, Spain), he joined the group of Prof. K. N. Houk at UCLA (USA) as a postdoc for 3 years (Jan. 2016 – Jan. 2019) supported by a prestigious Ramón Areces Postdoctoral Fellowship (to work on the computational modelling and design of new (metallo-)enzyme catalyzed reactions. He was awarded the “2018 UCLA Department of Chemistry and Biochemistry Postdoctoral Research Award”. In February 2019 he returned to Spain as a Juan de la Cierva -Incorporación (JdC-I) research fellow to start his independent research program on biocatalysis at the UdG. Very recently, he was awarded a Beatriu the Pino?s MSCA-COFUND grant (Feb.-2020), and he is also PI of a Spanish MICINN “I+D+i de Generación de Conocimiento 2019” project (PID2019-111300GA-I00, 3 years 01/06/2020 – 31/05/2023). Marc was finalist at the European Young Chemistry Awards (EYCA) 2020 (EuChemS) Early Career Researcher level.
In September 2020 he became an independent Principal Investigator at the IQCC (UdG).
Enzymatic reactive intermediates are species involved in biocatalytic cycles that are not so stable and exhibit short lifetimes. Catalytic promiscuity refers to the ability of an enzyme to catalyze, in addition to its native function, reactions involving different substrates and/or that proceed via different transition states and different reaction pathways. Enzymatic intermediates are sometimes found to be the source of enzyme catalytic promiscuity, since different reaction pathways can diverge from these generated species. Consequently, controlling the behavior of such reactive species could provide new routes to access to new non-natural biocatalytic functions.
In this research program new computational protocols to study and characterize reactive intermediates formed over the course of enzyme catalytic pathways will be developed. These protocols will rely on different multiscale computational approaches that will be combined to account for different factors that play key roles on the formation and stabilization of enzymatic reactive intermediates and that control their subsequent reactivity. State-of-the-art computational techniques including DFT calculations, Molecular Dynamics (MD) simulations, QM/MM calculations, and direct quasi-classical reaction dynamics MD simulations, among others, will be part of such protocols. In particular, enzymatic systems involving metalloenzymatic and photobiocatalytic intermediates will be targeted.
Also, molecular biology experiments and structural chemical characterization of the biocatalytic products will be performed in order to assess the computational predictions and designs, providing further guidance for computational modelling.
Finally, the knowledge acquired will be used to computationally design new enzymes for catalyzing new-to-nature reactions interesting for synthetic purposes in a more rational and efficient manner.
Ramón y Cajal Researcher
- M. Garcia-Borràs
- S. Osuna
PhD Student (FI)
- M. García-Borràs
- F. Feixas
PhD Student (FPU)
- S. Osuna
- M. Garcia-Borràs
MICIU Projects. MICIU Proyectos I+D
Project: Caracterización multiescalar de intermedios reactivos para el descubrimiento y diseño de nuevas actividades biocatalíticas
Researcher: Dr. Marc Garcia-Borràs
Funding: 72.600 €
Period: 01/06/2020 – 31/05/2023
Project: Programa Ramón y Cajal
Researcher: : Dr. Marc Garcia-Borràs
Funding: 324.250 €
Period: 01/02/2022 – 31/01/2027
Methods for regioselective N-methylation and -alkylation of unsaturated heterocycles with “off the shelf” reagents
The aerobic oxidation of alkenes to carbonyls is an important and challenging transformation
New-to-nature radical biocatalysis has recently emerged as a powerful strategy to tame fleeting
Next Wednesday will be the defense of the doctoral thesis of Eila Serrano-Hervás, titled