Search Results - "Guallar, V."

Neoantigen prediction and computational perspectives towards clinical benefit: recommendations from the ESMO Precision Medicine Working Group by De Mattos-Arruda, L., Vazquez, M., Finotello, F., Lepore, R., Porta, E., Hundal, J., Amengual-Rigo, P., Ng, C.K.Y., Valencia, A., Carrillo, J., Chan, T.A., Guallar, V., McGranahan, N., Blanco, J., Griffith, M.

“…The use of next-generation sequencing technologies has enabled the rapid identification of non-synonymous somatic mutations in cancer cells. Neoantigens are…”
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Identification of dual mTORC1 and mTORC2 inhibitors in melanoma cells: Prodigiosin vs. obatoclax by Espona-Fiedler, M., Soto-Cerrato, V., Hosseini, A., Lizcano, J.M., Guallar, V., Quesada, R., Gao, T., Pérez-Tomás, R.

“…Here we describe mTOR as a new molecular target of the anticancerous molecules prodigiosin and obatoclax. These small molecules bind to the active site of mTOR…”
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Visual Analysis of protein‐ligand interactions by Vázquez, P., Hermosilla, P., Guallar, V., Estrada, J., Vinacua, A.

“…The analysis of protein‐ligand interactions is complex because of the many factors at play. Most current methods for visual analysis provide this information…”
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quantum-chemical picture of hemoglobin affinity by Alcantara, R.E, Xu, C, Spiro, T.G, Guallar, V

“…Understanding the molecular mechanism of hemoglobin cooperativity remains an enduring challenge. Protein forces that control ligand affinity are not directly…”
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990 Prodigiosin, a New Bcl-2 Homology Domain-3 Mimetic Proapoptotic Drug by Espona-Fiedler, M, Soto-Cerrato, V, Hosseini, A, Guallar, V, Perez-Tomas, R

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A New Semiempirical Approach to Study Ground and Excited States of Metal Complexes in Biological Systems by Margulis, C. J, Guallar, V, Sim, E, Friesner, R. A, Berne, B. J

“…In this paper we develop a “diatomic in molecules semiempirical ligand field” (DIMSELF) method to calculate ground and excited many-body potential energy…”
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Ab initio quantum chemical and mixed quantum mechanics/molecular mechanics (QM/MM) methods for studying enzymatic catalysis by Friesner, Richard A, Guallar, Victor

“…We describe large scale ab initio quantum chemical and mixed quantum mechanics/molecular mechanics (QM/MM) methods for studying enzymatic reactions. First,…”
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Mapping the Long-Range Electron Transfer Route in Ligninolytic Peroxidases by Acebes, Sandra, Ruiz-Dueñas, Francisco J, Toubes, Mario, Sáez-Jiménez, Veronica, Pérez-Boada, Marta, Lucas, M. Fátima, Martínez, Angel T, Guallar, Victor

“…Combining a computational analysis with site-directed mutagenesis, we have studied the long-range electron transfer pathway in versatile and lignin…”
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Active site-directed inhibitors of prolyl oligopeptidase abolishes its conformational dynamics by López, A, Herranz-Trillo, F, Kotev, Martin, Gairí Tahull, Margarida, Guallar, V, Bernadó Peretó, Pau, Millet Aguilar-Galindo, Òscar, Tarragó Clua, Maria Teresa, Giralt Lledó, Ernest

“…Deciphering conformational dynamics is crucial for understanding the biological functions of proteins and for designing compounds targeting them. In…”
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High quality illustrative effects for molecular rendering by Hermosilla, P., Guallar, V., Vinacua, A., Vázquez, P.P.

“…All-atom simulations are crucial in biotechnology. In Pharmacology, for example, molecular knowledge of protein-drug interactions is essential in the…”
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Identification of dual mTORC1 and mTORC2 inhibitors in melanoma cells: Prodigiosin vs.obatoclax by Espona Fiedler, Margarita, Soto Cerrato, Vanessa, Hosseini, A, Lizcano, J.M, Guallar, V, Quesada, Roberto, Gao, T, Pérez Tomás, Ricardo E

“…The PI3K/AKT/mTOR signaling pathway regulates cell proliferation, survival and angiogenesis.The mammalian target of rapamycin (mTOR)is a protein kinase…”
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Role of TolC in Klebsiella oxytoca resistance to antibiotics by Fenosa, Anna, Fusté, Ester, Ruiz, Lidia, Veiga-Crespo, Patricia, Vinuesa, Teresa, Guallar, Victor, Villa, Tomas G., Viñas, Miguel

“…Objectives The Gram-negative human pathogen Klebsiella oxytoca is often resistant to several antibiotics such as fluoroquinolones, erythromycin, tetracycline,…”
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