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2022

A Plurizyme with Transaminase and Hydrolase Activity Catalyzes Cascade Reactions

Angewandte Chemie International Edition

S. Roda, L. Fernandez‐Lopez, M. Benedens, A. Bollinger, S. Thies, J. Schumacher, C. Coscolín, M. Kazemi, G. Santiago, C. G. W. Gertzen, J. L. Gonzalez‐Alfonso, F. J. Plou, K‐E. Jaeger, S. H. J. Smits, M. Ferrer, and V. Guallar
Are Deep Learning Structural Models Sufficiently Accurate for Free-Energy Calculations? Application of FEP+ to AlphaFold2-Predicted Structures

Journal of Chemical Information and Modeling

T. Beuming, H. Martín, A. M. Díaz-Rovira, L. Díaz, V. Guallar, and S. S. Ray
Chromatin profiling reveals heterogeneity in clinical isolates of the human pathogen Aspergillus fumigatus

PLOS Genetics

A. CristinaColabardini, F. Wang, Z. Miao, L. Pardeshi, C. Valero, P. Alves de Castro, D. Yuri Akiyama, K. Tan, L. Czamanski Nora, R. Silva-Rocha, M. Marcet-Houben, T. Gabaldón, T. Fill, K. Ho Wong, and G. H. Goldman
Transcriptome and proteome profiling reveals complex adaptations of Candida parapsilosis cells assimilating hydroxyaromatic carbon sources

PLOS Genetics

A. Cillingová, R. Tóth, A. Mojáková, I. Zeman, R. Vrzoňová, B. Siváková, P. Baráth, M. Neboháčová, Z. Klepcová, F. Brázdovič, H. Lichancová, V. Hodorová, B. Brejová, T. Vinař, S. Mutalová, V. Vozáriková, G. Mutti, Ľ. Tomáška, A. Gácser, T. Gabaldón, and J. Nosek
Multiple Hybridization Events Punctuate the Evolutionary Trajectory of Malassezia furfur

mBio

B. Theelen, V. Mixão, G. Ianiri, J. Pei Zhen Goh, J. Dijksterhuis, J. Heitman, T. L. Dawson, T. Gabaldón, and T. Boekhout
Benzylic Dehydroxylation of Echinocandin Antifungal Drugs Restores Efficacy against Resistance Conferred by Mutated Glucan Synthase

Journal of the American Chemical Society

D. Logviniuk, Q. Z. Jaber, R. Dobrovetsky, N. Kozer, E. Ksiezopolska, T. Gabaldón, S. Carmeli, and M. Fridman
Whole genome sequencing delineates regulatory, copy number, and cryptic splice variants in early onset cardiomyopathy

npj Genomic Medicine

R. Lesurf, A. Said, O. Akinrinade, J. Breckpot, K. Delfosse, T. Liu, R. Yao, G. Persad, F. McKenna, R. R. Noche, et al.
Pre-exascale HPC approaches for molecular dynamics simulations. Covid-19 research: A use case

WIREs Computational Molecular Science

M. Wieczór, V. Genna, J. Aranda, R. M. Badia, J. Lluis Gelpí, V. Gapsys, B. L. de Groot, E. Lindahl, M. Municoy, A. Hospital, and M. Orozco
ATM germline variants in a young adult with chronic lymphocytic leukemia: 8 years of genomic evolution

Blood Cancer Journal

R. Royo, L. Magnano, J. Delgado, S. Ruiz-Gil, J. Ll. Gelpi, H. Heyn, M. A. Taylor, T. Stankovic, X. S. Puente, F. Nadeu, and E. Campo
BioExcel Building Blocks Workflows (BioBB-Wfs), an integrated web-based platform for biomolecular simulations

Nucleic Acids Research

G. Bayarri, P. Andrio, A. Hospital, M. Orozco, and J. Lluis Gelpí

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