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Computational chemistry

Determining the Orientation of Protegrin-1 in DLPC Bilayers Using an Implicit Solvent-Membrane Model

Abdallah Sayyed-Ahmad, Yiannis N. Kaznessis

published 11 Mar 2009

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Regulation of Bestrophins by Ca²⁺: A Theoretical and Experimental Study

Agata Kranjc, Federico W. Grillo, Juraj Rievaj, Anna Boccaccio, Fabio Pietrucci, Anna Menini, Paolo Carloni, Claudio Anselmi

published 05 Mar 2009

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A Ligand Channel through the G Protein Coupled Receptor Opsin

Peter W. Hildebrand, Patrick Scheerer, Jung Hee Park, Hui-Woog Choe, Ronny Piechnick, Oliver P. Ernst, Klaus Peter Hofmann, Martin Heck

published 05 Feb 2009

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Similarity Measures for Protein Ensembles

Kresten Lindorff-Larsen, Jesper Ferkinghoff-Borg

published 15 Jan 2009

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Inhibition of α-Synuclein Fibrillization by Dopamine Is Mediated by Interactions with Five C-Terminal Residues and with E83 in the NAC Region

Fernando E. Herrera, Alessandra Chesi, Katerina E. Paleologou, Adrian Schmid, Adriana Munoz, Michele Vendruscolo, Stefano Gustincich, Hilal A. Lashuel, Paolo Carloni

published 14 Oct 2008

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Mechanisms of Hybrid Oligomer Formation in the Pathogenesis of Combined Alzheimer's and Parkinson's Diseases

Igor F. Tsigelny, Leslie Crews, Paula Desplats, Gideon M. Shaked, Yuriy Sharikov, Hideya Mizuno, Brian Spencer, Edward Rockenstein, Margarita Trejo, Oleksandr Platoshyn, Jason X.-J. Yuan, Eliezer Masliah

published 04 Sep 2008

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Model for the Peptide-Free Conformation of Class II MHC Proteins

Corrie A. Painter, Anthony Cruz, Gustavo E. López, Lawrence J. Stern, Zarixia Zavala-Ruiz

published 11 Jun 2008

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Anchor Side Chains of Short Peptide Fragments Trigger Ligand-Exchange of Class II MHC Molecules

Shashank Gupta, Sabine Höpner, Bernd Rupp, Sebastian Günther, Katharina Dickhaut, Noopur Agarwal, M. Cristina Cardoso, Ronald Kühne, Karl-Heinz Wiesmüller, Günther Jung, Kirsten Falk, Olaf Rötzschke

published 19 Mar 2008

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Computer-Aided Lead Optimization: Improved Small-Molecule Inhibitor of the Zinc Endopeptidase of Botulinum Neurotoxin Serotype A

Jing Tang, Jewn Giew Park, Charles B. Millard, James J. Schmidt, Yuan-Ping Pang

published 22 Aug 2007

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