Evaluating the Efficiency of the Martini Force Field to Study Protein Dimerization in Aqueous and Membrane Environments
Lamprakis, Christos, Andreadelis, Ioannis, Manchester, John, Velez-Vega, Camilo, Duca, José S, Cournia, Zoe
Published in Journal of chemical theory and computation (11.05.2021)
Published in Journal of chemical theory and computation (11.05.2021)
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Hidden bias in the DUD-E dataset leads to misleading performance of deep learning in structure-based virtual screening
Chen, Lieyang, Cruz, Anthony, Ramsey, Steven, Dickson, Callum J, Duca, Jose S, Hornak, Viktor, Koes, David R, Kurtzman, Tom
Published in PloS one (20.08.2019)
Published in PloS one (20.08.2019)
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Rethinking drug design in the artificial intelligence era
Schneider, Petra, Walters, W. Patrick, Plowright, Alleyn T., Sieroka, Norman, Listgarten, Jennifer, Goodnow, Robert A., Fisher, Jasmin, Jansen, Johanna M., Duca, José S., Rush, Thomas S., Zentgraf, Matthias, Hill, John Edward, Krutoholow, Elizabeth, Kohler, Matthias, Blaney, Jeff, Funatsu, Kimito, Luebkemann, Chris, Schneider, Gisbert
Published in Nature reviews. Drug discovery (01.05.2020)
Published in Nature reviews. Drug discovery (01.05.2020)
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Cross-Docking of Inhibitors into CDK2 Structures. 1
Duca, José S, Madison, Vincent S, Voigt, Johannes H
Published in Journal of chemical information and modeling (01.03.2008)
Published in Journal of chemical information and modeling (01.03.2008)
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Cross-Docking of Inhibitors into CDK2 Structures. 2
Voigt, Johannes H, Elkin, Carl, Madison, Vincent S, Duca, José S
Published in Journal of chemical information and modeling (01.03.2008)
Published in Journal of chemical information and modeling (01.03.2008)
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Journal Article
Membrane Composition and Raf[CRD]-Membrane Attachment Are Driving Forces for K‑Ras4B Dimer Stability
Andreadelis, Ioannis, Kiriakidi, Sofia, Lamprakis, Christos, Theodoropoulou, Anastasia, Doerr, Stefan, Chatzigoulas, Alexios, Manchester, John, Velez-Vega, Camilo, Duca, José S, Cournia, Zoe
Published in The journal of physical chemistry. B (24.02.2022)
Published in The journal of physical chemistry. B (24.02.2022)
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Revealing Molecular Determinants of hERG Blocker and Activator Binding
Dickson, Callum J, Velez-Vega, Camilo, Duca, Jose S
Published in Journal of chemical information and modeling (27.01.2020)
Published in Journal of chemical information and modeling (27.01.2020)
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Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease
Pavlova, Anna, Lynch, Diane L, Daidone, Isabella, Zanetti-Polzi, Laura, Smith, Micholas Dean, Chipot, Chris, Kneller, Daniel W, Kovalevsky, Andrey, Coates, Leighton, Golosov, Andrei A, Dickson, Callum J, Velez-Vega, Camilo, Duca, José S, Vermaas, Josh V, Pang, Yui Tik, Acharya, Atanu, Parks, Jerry M, Smith, Jeremy C, Gumbart, James C
Published in Chemical Science (28.01.2021)
Published in Chemical Science (28.01.2021)
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Martini 3 Force Field Parameters for Protein Lipidation Post-Translational Modifications
Koukos, Panagiotis I., Dehghani-Ghahnaviyeh, Sepehr, Velez-Vega, Camilo, Manchester, John, Tieleman, D. Peter, Duca, José S., Souza, Paulo C. T., Cournia, Zoe
Published in Journal of chemical theory and computation (12.12.2023)
Published in Journal of chemical theory and computation (12.12.2023)
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Estimation of Solvation Entropy and Enthalpy via Analysis of Water Oxygen–Hydrogen Correlations
Velez-Vega, Camilo, McKay, Daniel J. J, Kurtzman, Tom, Aravamuthan, Vibhas, Pearlstein, Robert A, Duca, José S
Published in Journal of chemical theory and computation (10.11.2015)
Published in Journal of chemical theory and computation (10.11.2015)
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Implications of Dynamic Occupancy, Binding Kinetics, and Channel Gating Kinetics for hERG Blocker Safety Assessment and Mitigation
Pearlstein, Robert A, MacCannell, K Andrew, Erdemli, Gül, Yeola, Sarita, Helmlinger, Gabriel, Hu, Qi-Ying, Farid, Ramy, Egan, William, Whitebread, Steven, Springer, Clayton, Beck, Jeremy, Wang, Hao-Ran, Maciejewski, Mateusz, Urban, Laszlo, Duca, José S
Published in Current topics in medicinal chemistry (01.07.2016)
Published in Current topics in medicinal chemistry (01.07.2016)
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LMX1B Mutations Cause Hereditary FSGS without Extrarenal Involvement
BOYER, Olivia, WOERNER, Stéphanie, SZUSTAKOWSKI, Joseph D, HEIBEL, Françoise, MATIGNON, Marie, BAUDOUIN, Véronique, CHANTREL, François, CHAMPIGNEULLE, Jacqueline, MARTIN, Laurent, NITSCHKE, Patrick, GUBLER, Marie-Claire, JOHNSON, Keith J, FAN YANG, CHIBOUT, Salah-Dine, ANTIGNAC, Corinne, OAKELEY, Edward J, LINGHU, Bolan, GRIBOUVAL, Olivier, TETE, Marie-Josèphe, DUCA, José S, KLICKSTEIN, Lloyd, DAMASK, Amy J
Published in Journal of the American Society of Nephrology (31.07.2013)
Published in Journal of the American Society of Nephrology (31.07.2013)
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Structure-based design and optimization of 2-aminothiazole-4-carboxamide as a new class of CHK1 inhibitors
Huang, Xiaohua, Cheng, Cliff C., Fischmann, Thierry O., Duca, José S., Richards, Matthew, Tadikonda, Praveen K., Reddy, Panduranga Adulla, Zhao, Lianyun, Arshad Siddiqui, M., Parry, David, Davis, Nicole, Seghezzi, Wolfgang, Wiswell, Derek, Shipps, Gerald W.
Published in Bioorganic & medicinal chemistry letters (01.05.2013)
Published in Bioorganic & medicinal chemistry letters (01.05.2013)
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