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Electrostatics

Interfacial water molecules at biological membranes: Structural features and role for lateral proton diffusion

Trung Hai Nguyen, Chao Zhang, Ewald Weichselbaum, Denis G. Knyazev, Peter Pohl, Paolo Carloni

published 23 Feb 2018

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A generic HTS assay for kinase screening: Validation for the isolation of an engineered malate kinase

Romain Irague, Christopher M. Topham, Nelly Martineau, Audrey Baylac, Clément Auriol, Thomas Walther, Jean-Marie François, Isabelle André, Magali Remaud-Siméon

published 20 Feb 2018

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Computational study of HIV gp120 as a target for polyanionic entry inhibitors: Exploiting the V3 loop region

Louis R. Hollingsworth IV, Anne M. Brown, Richard D. Gandour, David R. Bevan

published 18 Jan 2018

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Docking and quantitative structure–activity relationship of bi-cyclic heteroaromatic pyridazinone and pyrazolone derivatives as phosphodiesterase 3A (PDE3A) inhibitors

Camila Muñoz-Gutiérrez, Daniela Cáceres-Rojas, Francisco Adasme-Carreño, Iván Palomo, Eduardo Fuentes, Julio Caballero

published 07 Dec 2017

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Mellitate: A multivalent anion with extreme charge density causes rapid aggregation and misfolding of wild type lysozyme at neutral pH

Grzegorz Ścibisz, Robert Dec, Wojciech Dzwolak

published 30 Oct 2017

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Structural and functional analysis of SMO-1, the SUMO homolog in Caenorhabditis elegans

Parag Surana, Chandrakala M. Gowda, Vasvi Tripathi, Limor Broday, Ranabir Das

published 18 Oct 2017

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Probing the interaction between NatA and the ribosome for co-translational protein acetylation

Robert S. Magin, Sunbin Deng, Haibo Zhang, Barry Cooperman, Ronen Marmorstein

published 10 Oct 2017

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Protein-protein interactions in paralogues: Electrostatics modulates specificity on a conserved steric scaffold

Stefan M. Ivanov, Andrew Cawley, Roland G. Huber, Peter J. Bond, Jim Warwicker

published 10 Oct 2017

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Molecular evolutionary patterns of NAD⁺/Sirtuin aging signaling pathway across taxa

Uma Gaur, Jianbo Tu, Diyan Li, Yue Gao, Ting Lian, Boyuan Sun, Deying Yang, Xiaolan Fan, Mingyao Yang

published 02 Aug 2017

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Changes in lipid membranes may trigger amyloid toxicity in Alzheimer's disease

Elizabeth Drolle, Alexander Negoda, Keely Hammond, Evgeny Pavlov, Zoya Leonenko

published 02 Aug 2017

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Assisted Design of Antibody and Protein Therapeutics (ADAPT)

Victor Vivcharuk, Jason Baardsnes, Christophe Deprez, Traian Sulea, Maria Jaramillo, Christopher R. Corbeil, Alaka Mullick, Joanne Magoon, Anne Marcil, Yves Durocher, Maureen D. O’Connor-McCourt, Enrico O. Purisima

published 27 Jul 2017

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Synthesis, fungicidal evaluation and 3D-QSAR studies of novel 1,3,4-thiadiazole xylofuranose derivatives

Guanghui Zong, Xiaojing Yan, Jiawei Bi, Rui Jiang, Yinan Qin, Huizhu Yuan, Huizhe Lu, Yanhong Dong, Shuhui Jin, Jianjun Zhang

published 26 Jul 2017

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An accurate coarse-grained model for chitosan polysaccharides in aqueous solution

Levan Tsereteli, Andrea Grafmüller

published 21 Jul 2017

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