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Computational chemistry

Limitations of Ab Initio Predictions of Peptide Binding to MHC Class II Molecules

Hao Zhang, Peng Wang, Nikitas Papangelopoulos, Ying Xu, Alessandro Sette, Philip E. Bourne, Ole Lund, Julia Ponomarenko, Morten Nielsen, Bjoern Peters

published 17 Feb 2010

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Modulation of Alpha-Synuclein Aggregation by Dopamine Analogs

Diane Latawiec, Fernando Herrera, Alpan Bek, Valeria Losasso, Michela Candotti, Federico Benetti, Elvio Carlino, Agata Kranjc, Marco Lazzarino, Stefano Gustincich, Paolo Carloni, Giuseppe Legname

published 16 Feb 2010

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How Cholesterol Constrains Glycolipid Conformation for Optimal Recognition of Alzheimer's β Amyloid Peptide (Aβ_1-40)

Nouara Yahi, Anaïs Aulas, Jacques Fantini

published 05 Feb 2010

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Molecular Interaction Studies of Trimethoxy Flavone with Human Serum Albumin

Mahesh Gokara, Babu Sudhamalla, Damu G. Amooru, Rajagopal Subramanyam

published 21 Jan 2010

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Critical Structural and Functional Roles for the N-Terminal Insertion Sequence in Surfactant Protein B Analogs

Frans J. Walther, Alan J. Waring, Jose M. Hernandez-Juviel, Larry M. Gordon, Zhengdong Wang, Chun-Ling Jung, Piotr Ruchala, Andrew P. Clark, Wesley M. Smith, Shantanu Sharma, Robert H. Notter

published 13 Jan 2010

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Steered Molecular Dynamics Simulations Reveal the Likelier Dissociation Pathway of Imatinib from Its Targeting Kinases c-Kit and Abl

Li-Jun Yang, Jun Zou, Huan-Zhang Xie, Lin-Li Li, Yu-Quan Wei, Sheng-Yong Yang

published 24 Dec 2009

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Electroporating Fields Target Oxidatively Damaged Areas in the Cell Membrane

P. Thomas Vernier, Zachary A. Levine, Yu-Hsuan Wu, Vanessa Joubert, Matthew J. Ziegler, Lluis M. Mir, D. Peter Tieleman

published 23 Nov 2009

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Human Sirt-1: Molecular Modeling and Structure-Function Relationships of an Unordered Protein

Ida Autiero, Susan Costantini, Giovanni Colonna

published 08 Oct 2009

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Molecular Dynamics Simulation of Phosphorylated KID Post-Translational Modification

Hai-Feng Chen

published 05 Aug 2009

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Hsp70 Chaperones and Type I PRMTs Are Sequestered at Intranuclear Inclusions Caused by Polyalanine Expansions in PABPN1

João Paulo Tavanez, Rocio Bengoechea, Maria T. Berciano, Miguel Lafarga, Maria Carmo-Fonseca, Francisco J. Enguita

published 29 Jul 2009

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Lys169 of Human Glucokinase Is a Determinant for Glucose Phosphorylation: Implication for the Atomic Mechanism of Glucokinase Catalysis

Jian Zhang, Chenjing Li, Ting Shi, Kaixian Chen, Xu Shen, Hualiang Jiang

published 20 Jul 2009

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Molecular Dynamics Simulation of Ligand Dissociation from Liver Fatty Acid Binding Protein

Dong Long, Yuguang Mu, Daiwen Yang

published 30 Jun 2009

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The Spliceosomal Phosphopeptide P140 Controls the Lupus Disease by Interacting with the HSC70 Protein and via a Mechanism Mediated by γδ T Cells

Nicolas Page, Nicolas Schall, Jean-Marc Strub, Marc Quinternet, Olivier Chaloin, Marion Décossas, Manh Thong Cung, Alain Van Dorsselaer, Jean-Paul Briand, Sylviane Muller

published 23 Apr 2009

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