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2022

Small molecule interactions with the SARS-CoV-2 main protease: In silico all-atom microsecond MD simulations, PELE Monte Carlo simulations, and determination of in vitro activity inhibition

Journal of Molecular Graphics and Modelling

J. Liang, E. Pitsillou, K. Ververis, V. Guallar, A. Hung, and T. C. Karagiannis
Structural Elucidation and Engineering of a Bacterial Carbohydrate Oxidase

Biochemistry

A. Boverio, W. S. Widodo, L. L. Santema, H. J. Rozeboom, R. Xiang, V. Guallar, A. Mattevi, and M. W. Fraaije
Investigation of small molecule inhibitors of the SARS-CoV-2 papain-like protease by all-atom microsecond modelling, PELE Monte Carlo simulations, and in vitro activity inhibition

Chemical Physics Letters

J. J. Liang, E. Pitsillou, K. Ververis, V. Guallar, A. Hung, and T. C. Karagiannis
Metagenomic Mining for Esterases in the Microbial Community of Los Rueldos Acid Mine Drainage Formation

Frontiers in Microbiology

P. Vidal, M. Martínez-Martínez, L. Fernandez-Lopez, S. Roda, C. Méndez-García, O. V. Golyshina, V. Guallar, A. I. Peláez, and M. Ferrer
Chronological brain lesions after SARS-CoV-2 infection in hACE2-transgenic mice

Veterinary Pathology

E. Vidal, C. López-Figueroa, J. Rodon, M. Pérez, M. Brustolin, G. Cantero, V. Guallar, N. Izquierdo-Useros, J. Carrillo, J. Blanco, B. Clotet, J. Vergara-Alert, and J. Segalés
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

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