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Electrostatics

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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Linking epigenetic function to electrostatics: The DNMT2 structural model example

Gilberto Cavalheiro Vieira, Gustavo Fioravanti Vieira, Marialva Sinigaglia, Vera Lúcia da Silva Valente

published 02 Jun 2017

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Electrostatic forces govern the binding mechanism of intrinsically disordered histone chaperones

Chuanbo Liu, Tianshu Wang, Yawen Bai, Jin Wang

published 26 May 2017

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A prion-like mechanism for the propagated misfolding of SOD1 from in silico modeling of solvated near-native conformers

Eamonn F. Healy

published 04 May 2017

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Solid state characterization and theoretical study of non-linear optical properties of a Fluoro-N-Acylhydrazide derivative

Rosemberg F. N. Rodrigues, Leonardo R. Almeida, Florisberto G. dos Santos, Paulo S. Carvalho Jr, Wanderson C. de Souza, Kleber S. Moreira, Gilberto L. B. de Aquino, Clodoaldo Valverde, Hamilton B. Napolitano, Basílio Baseia

published 24 Apr 2017

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Variations in the interaction of human defensins with Escherichia coli: Possible implications in bacterial killing

Basil Mathew, Ramakrishnan Nagaraj

published 19 Apr 2017

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Structure based comprehensive modelling, spatial fingerprints mapping and ADME screening of curcumin analogues as novel ALR2 inhibitors

Sant Kumar Verma, Suresh Thareja

published 11 Apr 2017

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Synthesis, characterization, and debromination reactivity of cellulose-stabilized Pd/Fe nanoparticles for 2,2',4,4'-tretrabromodiphenyl ether

Guofu Huang, Mianmian Wang, Yongyou Hu, Sihao Lv, Changfang Li

published 29 Mar 2017

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Sampling and detection of airborne influenza virus towards point-of-care applications

Laila Ladhani, Gaspard Pardon, Hanne Meeuws, Liesbeth van Wesenbeeck, Kristiane Schmidt, Lieven Stuyver, Wouter van der Wijngaart

published 28 Mar 2017

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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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