Browsing by Author "Torrens Fontanals, Mariona"

Sort by: Order: Results:

  • Entrectinib-A SARS-CoV-2 inhibitor in Human Lung Tissue (HLT) cells
    Peralta-Garcia, Alejandro; Torrens Fontanals, Mariona; Stepniewski, Tomasz Maciej, 1988-; Grau-Expósito, Judith; Perea, David; Ayinampudi, Vikram; Waldhoer, Maria; Zimmermann, Mirjam; Buzón, María J.; Genescà, Meritxell; Selent, Jana (MDPI, 2021)
    Since the start of the COVID-19 outbreak, pharmaceutical companies and research groups have focused on the development of vaccines and antiviral drugs against SARS-CoV-2. Here, we apply a drug repurposing strategy to ...
  • How do molecular dynamics data complement static structural data of GPCRs
    Torrens Fontanals, Mariona; Stepniewski, Tomasz Maciej, 1988-; Aranda García, David; Morales Pastor, Adrián; Medel Lacruz, Brian; Selent, Jana (MDPI, 2020)
    G protein-coupled receptors (GPCRs) are implicated in nearly every physiological process in the human body and therefore represent an important drug targeting class. Advances in X-ray crystallography and cryo-electron ...
  • In silico study of allosteric communication networks in GPCR signaling bias
    Morales Pastor, Adrián; Nerín-Fonz, Francho; Aranda García, David; Dieguez-Eceolaza, Miguel; Medel Lacruz, Brian; Torrens Fontanals, Mariona; Peralta-Garcia, Alejandro; Selent, Jana (MDPI, 2002)
    Signaling bias is a promising characteristic of G protein-coupled receptors (GPCRs) as it provides the opportunity to develop more efficacious and safer drugs. This is because biased ligands can avoid the activation of ...
  • Mechanistic insights into dopaminergic and serotonergic neurotransmission - concerted interactions with helices 5 and 6 drive the functional outcome
    Stepniewski, Tomasz Maciej, 1988-; Mancini, Arturo; Ågren, Richard; Torrens Fontanals, Mariona; Semache, Meriem; Bouvier, Michel; Sahlholm, Kristoffer; Breton, Billy; Selent, Jana (Royal Society of Chemistry, 2021)
    Brain functions rely on neurotransmitters that mediate communication between billions of neurons. Disruption of this communication can result in a plethora of psychiatric and neurological disorders. In this work, we combine ...
  • SCoV2-MD: a database for the dynamics of the SARS-CoV-2 proteome and variant impact predictions
    Torrens Fontanals, Mariona; Peralta-Garcia, Alejandro; Talarico, Carmine; Guixà González, Ramon, 1978-; Giorgino, Toni; Selent, Jana (Oxford University Press, 2022)
    SCoV2-MD (www.scov2-md.org) is a new online resource that systematically organizes atomistic simulations of the SARS-CoV-2 proteome. The database includes simulations produced by leading groups using molecular dynamics ...