Electronic and Atomic Protein Modeling (EAPM)

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Showing 1 - 30 results of 158

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

2021

Previous SARS-CoV-2 Infection Increases B.1.1.7 Cross-Neutralization by Vaccinated Individuals

Viruses

B. Trinité, E. Pradenas, S. Marfil, C. Rovirosa, V. Urrea, F. Tarrés-Freixas, R. Ortiz, J. Rodon, J. Vergara-Alert, J. Segalés, V. Guallar, R. Lepore, N. Izquierdo-Useros, G. Trujillo, J. Trapé, C. González-Fernández, A. Flor, R. Pérez-Vidal, R. Toledo, A. Chamorro, R. Paredes, I. Blanco, E. Grau, M. Massanella, J. Carrillo, B. Clotet, and J. Blanco
Pigs are not susceptible to SARS‐CoV‐2 infection but are a model for viral immunogenicity studies

Transboundary and Emerging Diseases

J. Vergara‐Alert, J. Rodon, J. Carrillo, N. Te, N. Izquierdo‐Useros, M. Luisa Rodr de la Concepción, C. Ávila‐Nieto, V. Guallar, A. Valencia, G. Cantero, J. Blanco, B. Clotet, A. Bensaid, and J. Segalés
Mapping Potential Determinants of Peroxidative Activity in an Evolved Fungal Peroxygenase from Agrocybe aegerita

Frontiers in Bioengineering and Biotechnology

P. Molina-Espeja, A. Beltran-Nogal, M. Alejandra Alfuzzi, V. Guallar, and M. Alcalde
Mapping Potential Determinants of Peroxidative Activity in an Evolved Fungal Peroxygenase from Agrocybe aegerita

Frontiers in Bioengineering and Biotechnology

P. Molina-Espeja, A. Beltran-Nogal, M. Alejandra Alfuzzi, V. Guallar, and M. Alcalde
Embelin potentiates venetoclax-induced apoptosis in acute myeloid leukemia cells

Toxicology in Vitro

C. Sofia MateReis-Silva, P. Cristina Branco, K. Lima, F. Lima Silva, P. Roberto Hr Moreno, V. Guallar, L. Veras Costa-Lotufo, and J. Agostinho Machado-Neto
Mutations Suppressing the Lack of Prepilin Peptidase Provide Insights Into the Maturation of the Major Pilin Protein in Cyanobacteria

Frontiers in Microbiology

M. Linhartová, P. Skotnicová, K. Hakkila, M. Tichý, J. Komenda, J. Knoppová, J. F. Gilabert, V. Guallar, T. Tyystjärvi, and R. Sobotka
NetCleave: an open-source algorithm for predicting C-terminal antigen processing for MHC-I and MHC-II

Scientific Reports

P. Amengual-Rigo, and V. Guallar
SARS-CoV-2 interaction with Siglec-1 mediates trans-infection by dendritic cells

Cellular & Molecular Immunology

D. Perez-Zsolt, J. Muñoz-Basagoiti, J. Rodon, M. Elosua-Bayes, D. Raïch-Regué, C. Risco, M. Sachse, M. Pino, S. Gumber, M. Paiardini, J. Chojnacki, I. Erkizia, X. Muñiz-Trabudua, E. Ballana, E. Riveira-Muñoz, M. Noguera-Julian, R. Paredes, B. Trinité, F. Tarrés-Freixas, I. Blanco, V. Guallar, J. Carrillo, J. Blanco, A. Telenti, H. Heyn, J. Segalés, B. Clotet, J. Martinez-Picado, J. Vergara-Alert, and N. Izquierdo-Useros
Structural basis for substrate specificity of heteromeric transporters of neutral amino acidsSignificance

Proceedings of the National Academy of Sciences

C. F. Rodriguez, P. Escudero-Bravo, L. Díaz, P. Bartoccioni, C. García-Martín, J. G. Gilabert, J. Boskovic, V. Guallar, E. Errasti-Murugarren, O. Llorca, and M. Palacín
Elucidation of ligand binding and dimerization of

Proteins: Structure, Function, and Bioinformatics

H. Sameer, G. Victor, S. Katalin, and A. Henrik
Structural-Based Modeling in Protein Engineering. A Must Do

The Journal of Physical Chemistry B

S. Roda, A. Robles-Martín, R. Xiang, M. Kazemi, and V. Guallar
Structural-Based Modeling in Protein Engineering. A Must Do

The Journal of Physical Chemistry B