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Electrostatics

Synthesis and bioevaluation of N,4-diaryl-1,3-thiazole-2-amines as tubulin inhibitors with potent antiproliferative activity

Maolin Sun, Qile Xu, Jingwen Xu, Yue Wu, Yueting Wang, Daiying Zuo, Qi Guan, Kai Bao, Jian Wang, Yingliang Wu, Weige Zhang

published 23 Mar 2017

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Towards a critical evaluation of an empirical and volume-based solvation function for ligand docking

Heloisa S. Muniz, Alessandro S. Nascimento

published 21 Mar 2017

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Direct measurement of interaction forces between bovine serum albumin and poly(ethylene oxide) in water and electrolyte solutions

Sergio M. Acuña, José M. Bastías, Pedro G. Toledo

published 15 Mar 2017

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Rational design of DKK3 structure-based small peptides as antagonists of Wnt signaling pathway and in silico evaluation of their efficiency

Mansour Poorebrahim, Solmaz Sadeghi, Hamzeh Rahimi, Morteza Karimipoor, Kayhan Azadmanesh, Mohammad Ali Mazlomi, Ladan Teimoori-Toolabi

published 24 Feb 2017

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A comparative study of cold- and warm-adapted Endonucleases A using sequence analyses and molecular dynamics simulations

Davide Michetti, Bjørn Olav Brandsdal, Davide Bon, Geir Villy Isaksen, Matteo Tiberti, Elena Papaleo

published 13 Feb 2017

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Deciphering the molecular mechanism responsible for GCaMP6m's Ca²⁺-dependent change in fluorescence

Lauren M. Barnett, Thomas E. Hughes, Mikhail Drobizhev

published 09 Feb 2017

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Electrical Study of Trapped Charges in Copper-Doped Zinc Oxide Films by Scanning Probe Microscopy for Nonvolatile Memory Applications

Ting Su, Haifeng Zhang

published 30 Jan 2017

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Allosteric Regulation in the Ligand Binding Domain of Retinoic Acid Receptorγ

Yassmine Chebaro, Serena Sirigu, Ismail Amal, Régis Lutzing, Roland H. Stote, Cécile Rochette-Egly, Natacha Rochel, Annick Dejaegere

published 26 Jan 2017

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NOD1^CARD Might Be Using Multiple Interfaces for RIP2-Mediated CARD-CARD Interaction: Insights from Molecular Dynamics Simulation

Jitendra Maharana, Sukanta Kumar Pradhan, Sachinandan De

published 23 Jan 2017

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The Effects of Ca²⁺ Concentration and E200K Mutation on the Aggregation Propensity of PrP^C: A Computational Study

Alessandro Marrone, Nazzareno Re, Loriano Storchi

published 13 Dec 2016

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Comparative Binding Analysis of Dipeptidyl Peptidase IV (DPP-4) with Antidiabetic Drugs – An Ab Initio Fragment Molecular Orbital Study

Sundaram Arulmozhiraja, Naoya Matsuo, Erika Ishitsubo, Seiji Okazaki, Hitoshi Shimano, Hiroaki Tokiwa

published 10 Nov 2016

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The Outer Pore and Selectivity Filter of TRPA1

Adam P. Christensen, Nurunisa Akyuz, David P. Corey

published 08 Nov 2016

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Structural Dynamics Investigation of Human Family 1 & 2 Cystatin-Cathepsin L1 Interaction: A Comparison of Binding Modes

Suman Kumar Nandy, Alpana Seal

published 20 Oct 2016

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