Study of Interaction Energies between the PAMAM Dendrimer and Nonsteroidal Anti-Inflammatory Drug Using a Distributed Computational Strategy and Experimental Analysis by ESI-MS/MS von Avila-Salas, Fabián, Sandoval, Claudia, Caballero, Julio, Guiñez-Molinos, Sergio, Santos, Leonardo S, Cachau, Raúl E, González-Nilo, Fernando D

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A novel pathway of LPS uptake through syndecan-1 leading to pyroptotic cell death von Yokoyama, Shigetoshi, Cai, Yan, Murata, Miyuki, Tomita, Takeshi, Yoneda, Mitsuhiro, Xu, Lei, Pilon, Aprile L, Cachau, Raul E, Kimura, Shioko

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TNIK Is a Therapeutic Target in Lung Squamous Cell Carcinoma and Regulates FAK Activation through Merlin von Torres-Ayuso, Pedro, An, Elvira, Nyswaner, Katherine M, Bensen, Ryan C, Ritt, Daniel A, Specht, Suzanne I, Das, Sudipto, Andresson, Thorkell, Cachau, Raul E, Liang, Roger J, Ries, Amy L, Robinson, Christina M, Difilippantonio, Simone, Gouker, Brad, Bassel, Laura, Karim, Baktiar O, Miller, Chad J, Turk, Benjamin E, Morrison, Deborah K, Brognard, John

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Mosquito salivary apyrase regulates blood meal hemostasis and facilitates malaria parasite transmission von Pala, Zarna Rajeshkumar, Alves e Silva, Thiago Luiz, Minai, Mahnaz, Crews, Benjamin, Patino-Martinez, Eduardo, Carmona-Rivera, Carmelo, Valenzuela Leon, Paola Carolina, Martin-Martin, Ines, Flores-Garcia, Yevel, Cachau, Raul E., Muslinkina, Liya, Gittis, Apostolos G., Srivastava, Naman, Garboczi, David N., Alves, Derron A., Kaplan, Mariana J., Fischer, Elizabeth, Calvo, Eric, Vega-Rodriguez, Joel

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Conformational energy range of ligands in protein crystal structures: The difficult quest for accurate understanding von Peach, Megan L., Cachau, Raul E., Nicklaus, Marc C.

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On the Role of the SP1 Domain in HIV-1 Particle Assembly: a Molecular Switch? von DATTA, Siddhartha A. K, TEMESELEW, Lakew G, CRIST, Rachael M, SOHEILIAN, Ferri, KAMATA, Anne, MIRRO, Jane, HARVIN, Demetria, NAGASHIMA, Kunio, CACHAU, Raul E, REIN, Alan

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Structural bases for blockade and activation of BK channels by Ba2+ ions von Srivastava, Shubhra, Miranda, Pablo, Giraldez, Teresa, Zhu, Jianghai, Cachau, Raul E., Holmgren, Miguel

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A New Perspective in the Lewis Acid Catalyzed Ring Opening of Epoxides. Theoretical Study of Some Complexes of Methanol, Acetic Acid, Dimethyl Ether, Diethyl Ether, and Ethylene Ox... von Saenz, Patricia, Cachau, Raúl E, Seoane, Gustavo, Kieninger, Martina, Ventura, Oscar N

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Electrostatically Driven Guanidinium Interaction Domains that Control Hydrogel-Mediated Protein Delivery In Vivo von Miller, Stephen E, Yamada, Yuji, Patel, Nimit, Suárez, Ernesto, Andrews, Caroline, Tau, Steven, Luke, Brian T, Cachau, Raul E, Schneider, Joel P

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Towards a consensus on datasets and evaluation metrics for developing B-cell epitope prediction tools von Greenbaum, Jason A., Andersen, Pernille Haste, Blythe, Martin, Bui, Huynh-Hoa, Cachau, Raul E., Crowe, James, Davies, Matthew, Kolaskar, A. S., Lund, Ole, Morrison, Sherrie, Mumey, Brendan, Ofran, Yanay, Pellequer, Jean-Luc, Pinilla, Clemencia, Ponomarenko, Julia V., Raghava, G. P. S., van Regenmortel, Marc H. V., Roggen, Erwin L., Sette, Alessandro, Schlessinger, Avner, Sollner, Johannes, Zand, Martin, Peters, Bjoern

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The upcoming subatomic resolution revolution von Cachau, Raul E, Zhu, Jianghai, Nicklaus, Marc C

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Nanoinformatics: an emerging area of information technology at the intersection of bioinformatics, computational chemistry and nanobiotechnology von González-Nilo, Fernando, Pérez-Acle, Tomás, Guínez-Molinos, Sergio, Geraldo, Daniela A, Sandoval, Claudia, Yévenes, Alejandro, Santos, Leonardo S, Laurie, V Felipe, Mendoza, Hegaly, Cachau, Raúl E

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Generation of antitumor chimeric antigen receptors incorporating T cell signaling motifs von Balagopalan, Lakshmi, Moreno, Taylor, Qin, Haiying, Angeles, Benjamin C, Kondo, Taisuke, Yi, Jason, McIntire, Katherine M, Alvinez, Neriah, Pallikkuth, Sandeep, Lee, Mariah E, Yamane, Hidehiro, Tran, Andy D, Youkharibache, Philippe, Cachau, Raul E, Taylor, Naomi, Samelson, Lawrence E

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Identification of Critical Residues of an Immunodominant Region of Echinococcus granulosus Antigen B von González-Sapienza, Gualberto, Cachau, Raul E.

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Nanoinformatics: a new area of research in nanomedicine von Maojo, Victor, Fritts, Martin, de la Iglesia, Diana, Cachau, Raul E, Garcia-Remesal, Miguel, Mitchell, Joyce A, Kulikowski, Casimir

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Quantum chemical modeling of the GTP hydrolysis by the RAS–GAP protein complex von Topol, Igor A, Cachau, Raul E, Nemukhin, Alexander V, Grigorenko, Bella L, Burt, Stanley K

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Inhibition and catalytic mechanism of HIV-1 aspartic protease von Silva, Abelardo M., Cachau, Raúl E., Sham, Hing L., Erickson, John W.

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Complete basis set and density functional determination of the enthalpy of formation of the controversial HO3 radical: a discrepancy between theory and experiment von DENIS, Pablo A, KIENINGER, Martina, VENTURA, Oscar N, CACHAU, Raul E, DIERCKSEN, Geerd H. F

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PDB Ligand Conformational Energies Calculated Quantum-Mechanically von Sitzmann, Markus, Weidlich, Iwona E, Filippov, Igor V, Liao, Chenzhong, Peach, Megan L, Ihlenfeldt, Wolf-Dietrich, Karki, Rajeshri G, Borodina, Yulia V, Cachau, Raul E, Nicklaus, Marc C

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Comparison of large basis set DFT and MP2 calculations in the study of the barrier for internal rotation of 2,3,5,6-tetrafluoroanisole von Kieninger, Martina, Cachau, Raúl E., Oberhammer, Heinz, Ventura, Oscar N.

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