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Molecular structure

Efficient minimization of multipole electrostatic potentials in torsion space

Nicholas K. Bodmer, James J. Havranek

published 11 Apr 2018

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RNA secondary structure prediction with pseudoknots: Contribution of algorithm versus energy model

Hosna Jabbari, Ian Wark, Carlo Montemagno

published 05 Apr 2018

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Identification of aaNAT5b as a spermine N-acetyltransferase in the mosquito, Aedes aegypti

Huai Guan, Maoying Wang, Chenghong Liao, Jing Liang, Prajwalini Mehere, Meiling Tian, Hairong Liu, Howard Robinson, Jianyong Li, Qian Han

published 19 Mar 2018

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A single β-octyl glucoside molecule induces HIV-1 Nef dimer formation in the absence of partner protein binding

Mousheng Wu, John J. Alvarado, Corinne E. Augelli-Szafran, Roger G. Ptak, Thomas E. Smithgall

published 07 Feb 2018

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Ensemble learning method for the prediction of new bioactive molecules

Lateefat Temitope Afolabi, Faisal Saeed, Haslinda Hashim, Olutomilayo Olayemi Petinrin

published 12 Jan 2018

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Exploring the binding sites and binding mechanism for hydrotrope encapsulated griseofulvin drug on γ-tubulin protein

Shubhadip Das, Sandip Paul

published 11 Jan 2018

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Use of thermal analysis coupled with differential scanning calorimetry, quadrupole mass spectrometry and infrared spectroscopy (TG-DSC-QMS-FTIR) to monitor chemical properties and thermal stability of fulvic and humic acids

Patrycja Boguta, Zofia Sokołowska, Kamil Skic

published 14 Dec 2017

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Compatible topologies and parameters for NMR structure determination of carbohydrates by simulated annealing

Yingang Feng

published 12 Dec 2017

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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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Proposal for a common nomenclature for fragment ions in mass spectra of lipids

Josch K. Pauling, Martin Hermansson, Jürgen Hartler, Klaus Christiansen, Sandra F. Gallego, Bing Peng, Robert Ahrends, Christer S. Ejsing

published 21 Nov 2017

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Mitochondrial DNA sequence context in the penetrance of mitochondrial t-RNA mutations: A study across multiple lineages with diagnostic implications

Rachel A. Queen, Jannetta S. Steyn, Phillip Lord, Joanna L. Elson

published 21 Nov 2017

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Structure and function of a CE4 deacetylase isolated from a marine environment

Tina Rise Tuveng, Ulli Rothweiler, Gupta Udatha, Gustav Vaaje-Kolstad, Arne Smalås, Vincent G. H. Eijsink

published 06 Nov 2017

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Structural basis of antifreeze activity of a bacterial multi-domain antifreeze protein

Chen Wang, Svetlana Pakhomova, Marcia E. Newcomer, Brent C. Christner, Bing-Hao Luo

published 06 Nov 2017

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