Coarse Master Equations for Peptide Folding Dynamics von Buchete, Nicolae-Viorel, Hummer, Gerhard

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Computer Simulations of the Dissociation Mechanism of Gleevec from Abl Kinase with Milestoning von Narayan, Brajesh, Buchete, Nicolae-Viorel, Elber, Ron

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Classification of GTP-dependent K-Ras4B active and inactive conformational states von Narayan, Brajesh, Kiel, Christina, Buchete, Nicolae-Viorel

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Are Current Molecular Dynamics Force Fields too Helical? von Best, Robert B., Buchete, Nicolae-Viorel, Hummer, Gerhard

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Amyloid β Protein and Alzheimer’s Disease: When Computer Simulations Complement Experimental Studies von Nasica-Labouze, Jessica, Nguyen, Phuong H, Sterpone, Fabio, Berthoumieu, Olivia, Buchete, Nicolae-Viorel, Coté, Sébastien, De Simone, Alfonso, Doig, Andrew J, Faller, Peter, Garcia, Angel, Laio, Alessandro, Li, Mai Suan, Melchionna, Simone, Mousseau, Normand, Mu, Yuguang, Paravastu, Anant, Pasquali, Samuela, Rosenman, David J, Strodel, Birgit, Tarus, Bogdan, Viles, John H, Zhang, Tong, Wang, Chunyu, Derreumaux, Philippe

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Molecular Interactions of Alzheimer's Aβ Protofilaments with Lipid Membranes von Tofoleanu, Florentina, Buchete, Nicolae-Viorel

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Bile Salts: Natural Surfactants and Precursors of a Broad Family of Complex Amphiphiles von di Gregorio, Maria Chiara, Travaglini, Leana, Del Giudice, Alessandra, Cautela, Jacopo, Pavel, Nicolae Viorel, Galantini, Luciano

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The transition between active and inactive conformations of Abl kinase studied by rock climbing and Milestoning von Narayan, Brajesh, Fathizadeh, Arman, Templeton, Clark, He, Peng, Arasteh, Shima, Elber, Ron, Buchete, Nicolae-Viorel, Levy, Ron M.

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Phosphorylation of RAF Kinase Dimers Drives Conformational Changes that Facilitate Transactivation von Jambrina, Pablo G., Rauch, Nora, Pilkington, Ruth, Rybakova, Katja, Nguyen, Lan K., Kholodenko, Boris N., Buchete, Nicolae-Viorel, Kolch, Walter, Rosta, Edina

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Peptide dimerization-dissociation rates from replica exchange molecular dynamics von Leahy, Cathal T., Kells, Adam, Hummer, Gerhard, Buchete, Nicolae-Viorel, Rosta, Edina

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Variational Identification of Markovian Transition States von Martini, Linda, Kells, Adam, Covino, Roberto, Hummer, Gerhard, Buchete, Nicolae-Viorel, Rosta, Edina

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Replica Exchange Molecular Dynamics of Diphenylalanine Amyloid Peptides in Electric Fields von Narayan, Brajesh, Herbert, Colm, Rodriguez, Brian J, Brooks, Bernard R, Buchete, Nicolae-Viorel

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Nanoscale Piezoelectric Properties of Self-Assembled Fmoc–FF Peptide Fibrous Networks von Ryan, Kate, Beirne, Jason, Redmond, Gareth, Kilpatrick, Jason I, Guyonnet, Jill, Buchete, Nicolae-Viorel, Kholkin, Andrei L, Rodriguez, Brian J

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Alzheimer Aβ peptide interactions with lipid membranes: Fibrils, oligomers and polymorphic amyloid channels von Tofoleanu, Florentina, Buchete, Nicolae-Viorel

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Thermostat Artifacts in Replica Exchange Molecular Dynamics Simulations von Rosta, Edina, Buchete, Nicolae-Viorel, Hummer, Gerhard

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Unlocking the Atomic-Level Details of Amyloid Fibril Growth through Advanced Biomolecular Simulations von Buchete, Nicolae-Viorel

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Membrane Protein Structure, Function, and Dynamics: a Perspective from Experiments and Theory von Cournia, Zoe, Allen, Toby W., Andricioaei, Ioan, Antonny, Bruno, Baum, Daniel, Brannigan, Grace, Buchete, Nicolae-Viorel, Deckman, Jason T., Delemotte, Lucie, del Val, Coral, Friedman, Ran, Gkeka, Paraskevi, Hege, Hans-Christian, Hénin, Jérôme, Kasimova, Marina A., Kolocouris, Antonios, Klein, Michael L., Khalid, Syma, Lemieux, M. Joanne, Lindow, Norbert, Roy, Mahua, Selent, Jana, Tarek, Mounir, Tofoleanu, Florentina, Vanni, Stefano, Urban, Sinisa, Wales, David J., Smith, Jeremy C., Bondar, Ana-Nicoleta

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Modulation of Alzheimer’s Aβ Protofilament-Membrane Interactions by Lipid Headgroups von Tofoleanu, Florentina, Brooks, Bernard R, Buchete, Nicolae-Viorel

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Structure and Dynamics of Parallel β-Sheets, Hydrophobic Core, and Loops in Alzheimer’s A β Fibrils von Buchete, Nicolae-Viorel, Hummer, Gerhard

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A computational view on nanomaterial intrinsic and extrinsic features for nanosafety and sustainability von Mancardi, Giulia, Mikolajczyk, Alicja, Annapoorani, Vigneshwari K., Bahl, Aileen, Blekos, Kostas, Burk, Jaanus, Çetin, Yarkın A., Chairetakis, Konstantinos, Dutta, Sutapa, Escorihuela, Laura, Jagiello, Karolina, Singhal, Ankush, van der Pol, Rianne, Bañares, Miguel A., Buchete, Nicolae-Viorel, Calatayud, Monica, Dumit, Verónica I., Gardini, Davide, Jeliazkova, Nina, Haase, Andrea, Marcoulaki, Effie, Martorell, Benjamí, Puzyn, Tomasz, Agur Sevink, G.J., Simeone, Felice C., Tämm, Kaido, Chiavazzo, Eliodoro

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