Laboratory of Computational Medicine

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2019

1. Aguinaga, D. Medrano, M. Cordomi, A. Jimenez-Roses, M. Angelats, E. Casanovas, M. Vega-Quiroga, I. Canela, EI. Petrovic, M. Gysling, K. Pardo, L. Franco, R. Navarro, G.
   “Cocaine Blocks Effects of Hunger Hormone, Ghrelin, Via Interaction with Neuronal Sigma-1 Receptors.”
   Mol Neurobiol 56(2) 1196–1210
   


2. Perez-Benito, L. Casajuana-Martin, N. Jimenez-Roses, M. van, Vlijmen, H. Tresadern, G.
   “Predicting Activity Cliffs with Free-Energy Perturbation.”
   J Chem Theory Comput 15(3) 1884–1895
   


3. Llinas, Del, Torrent, C. Perez-Benito, L. Tresadern, G.
   “Computational Drug Design Applied to the Study of Metabotropic Glutamate Receptors.”
   Molecules 24(6) 1098–
   


4. Cid, JM. Lavreysen, H. Tresadern, G. Perez-Benito, L. Tovar, F. Fontana, A. Trabanco, AA.
   “Computationally Guided Identification of Allosteric Agonists of the Metabotropic Glutamate 7 Receptor.”
   ACS Chem Neurosci 10(3) 1043–1054
   


5. Doornbos, MLJ. Wang, X. Vermond, SC. Peeters, L. Perez-Benito, L. Trabanco, AA. Lavreysen, H. Cid, JM. Heitman, LH. Tresadern, G. IJzerman, AP.
   “Covalent Allosteric Probe for the Metabotropic Glutamate Receptor 2: Design, Synthesis, and Pharmacological Characterization.”
   J Med Chem 62(1) 223–233
   


6. Sanchez-Melgar, A. Albasanz, JL. Guixa-Gonzalez, R. Saleh, N. Selent, J. Martin, M.
   “The antioxidant resveratrol acts as a non-selective adenosine receptor agonist.”
   Free Radic Biol Med 135(0) 261–273
   


7. Llinas, Del, Torrent, C. Casajuana-Martin, N. Pardo, L. Tresadern, G. Perez-Benito, L.
   “Mechanisms Underlying Allosteric Molecular Switches of Metabotropic Glutamate Receptor 5.”
   J Chem Inf Model 59(5) 2456–2466
   


8. Torrecillas, IR. Conde-Ceide, S. de, Lucas, AI. Garci, A, Molina, A. Trabanco, AA. Lavreysen, H. Pardo, L. Tresadern, G.
   “Inhibition of the Alanine-Serine-Cysteine-1 Transporter by BMS-466442.”
   ACS Chem Neurosci 10(5) 2510–2517
   


9. Ghosh, E. Dwivedi, H. Baidya, M. Srivastava, A. Kumari, P. Stepniewski, T. Kim, HR. Lee, MH. van, Gastel, J. Chaturvedi, M. Roy, D. Pandey, S. Maharana, J. Guixa-Gonzalez, R. Luttrell, LM. Chung, KY. Dutta, S. Selent, J.
   “Conformational Sensors and Domain Swapping Reveal Structural and Functional Differences between beta-Arrestin Isoforms.”
   Cell Rep 28(13) 3287–3299.e
   


10. Javanainen, M. Enkavi, G. Guixa-Gonzalez, R. Kulig, W. Martinez-Seara, H. Levental, I. Vattulainen, I.
    “Reduced level of docosahexaenoic acid shifts GPCR neuroreceptors to less ordered membrane regions.”
    PLoS Comput Biol 15(5) e10070–
    


11. Srinivasan, S. Guixa-Gonzalez, R. Cordomi, A. Garriga, P.
    “Ligand Binding Mechanisms in Human Cone Visual Pigments.”
    Trends Biochem Sci 44(7) 629–639
    


12. Marin-Ramos, NI. Balabasquer, M. Ortega-Nogales, FJ. Torrecillas, IR. Gil-Ordonez, A. Marcos-Ramiro, B. Aguilar-Garrido, P. Cushman, I. Romero, A. Medrano, FJ. Gajate, C. Mollinedo, F. Philips, MR. Campillo, M. Gallardo, M. M
    “A Potent Isoprenylcysteine Carboxylmethyltransferase (ICMT) Inhibitor Improves Survival in Ras-Driven Acute Myeloid Leukemia.”
    J Med Chem 62(13) 6035–6046
    


13. Mayol, E. Campillo, M. Cordomi, A. Olivella, M.
    “Inter-residue interactions in alpha-helical transmembrane proteins.”
    Bioinformatics 35(15) 2578–2584
    


14. Jimenez-Luna, J. Perez-Benito, L. Martinez-Rosell, G. Sciabola, S. Torella, R. Tresadern, G. De, Fabritiis, G.
    “DeltaDelta neural networks for lead optimization of small molecule potency.”
    Chem Sci 10(47) 10911–10918