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Virtual screening, docking, and dynamics of potential new inhibitors of dihydrofolate reductase from Yersinia pestis.

Author(s): Bastos Lda C, de Souza FR, Guimarães AP, Sirouspour M, Cuya Guizado TR, Forgione P, Ramalho TC, França TC

J Biomol Struct Dyn. 2016 Oct;34(10):2184-98 Authors: Bastos Lda C, de Souza FR, Guimarães AP, Sirouspour M, Cuya Guizado TR, Forgione P, Ramalho TC, França TC

Article GUID: 26494420


Docking and molecular dynamics studies of peripheral site ligand-oximes as reactivators of sarin-inhibited human acetylcholinesterase.

Author(s): de Almeida JS, Cuya Guizado TR, Guimarães AP, Ramalho TC, Gonçalves AS, de Koning MC, França TC

J Biomol Struct Dyn. 2016 Dec;34(12):2632-2642 Authors: de Almeida JS, Cuya Guizado TR, Guimarães AP, Ramalho TC, Gonçalves AS, de Koning MC, França TC

Article GUID: 26612005


Backbone Flexibility Influences Nucleotide Incorporation by Human Translesion DNA Polymerase η opposite Intrastrand Cross-Linked DNA.

Author(s): O'Flaherty DK, Guengerich FP, Egli M, Wilds CJ

Biochemistry. 2015 Dec 29;54(51):7449-56 Authors: O'Flaherty DK, Guengerich FP, Egli M, Wilds CJ

Article GUID: 26624500


O(6)-Alkylguanine DNA Alkyltransferase Repair Activity Towards Intrastrand Cross-Linked DNA is Influenced by the Internucleotide Linkage.

Author(s): O'Flaherty DK, Wilds CJ

Chem Asian J. 2016 Feb 18;11(4):576-83 Authors: O'Flaherty DK, Wilds CJ

Article GUID: 26692563


A bio-inspired synthesis of oxindoles by catalytic aerobic dual C-H functionalization of phenols.

Author(s): Huang Z, Askari MS, Esguerra KVN, Dai TY, Kwon O, Ottenwaelder X, Lumb JP

Chem Sci. 2016 Jan 01;7(1):358-369 Authors: Huang Z, Askari MS, Esguerra KVN, Dai TY, Kwon O, Ottenwaelder X, Lumb JP

Article GUID: 29861988


Crystal structure of poly[di-aqua-(μ-2-carb-oxy-acetato-κ(3) O,O':O'')(2-carb-oxy-acetato-κO)di-μ-chlorido-dicobalt(II)].

Author(s): Bouaoud Y, Setifi Z, Buvailo A, Potaskalov VA, Merazig H, Dénés G

Acta Crystallogr E Crystallogr Commun. 2016 Jan 01;72(Pt 1):21-4 Authors: Bouaoud Y, Setifi Z, Buvailo A, Potaskalov VA, Merazig H, Dénés G

Article GUID: 26870577


Reduction-Responsive Sheddable Carbon Nanotubes Dispersed in Aqueous Solution.

Author(s): An SY, Sun S, Oh JK

Macromol Rapid Commun. 2016 Apr;37(8):705-10 Authors: An SY, Sun S, Oh JK

Article GUID: 26890479


The Chemical Ecology of Predatory Soil Bacteria.

Author(s): Findlay BL

ACS Chem Biol. 2016 06 17;11(6):1502-10 Authors: Findlay BL

Article GUID: 27035738


Subunit orientation in the Escherichia coli enterobactin biosynthetic EntA-EntE complex revealed by a two-hybrid approach.

Author(s): Pakarian P, Pawelek PD

Biochimie. 2016 Aug;127:1-9 Authors: Pakarian P, Pawelek PD

Article GUID: 27086082


Mechanistic studies of new oximes reactivators of human butyryl cholinesterase inhibited by cyclosarin and sarin.

Author(s): de Lima WE, Francisco A, da Cunha EF, Radic Z, Taylor P, França TC, Ramalho TC

J Biomol Struct Dyn. 2017 May;35(6):1272-1282 Authors: de Lima WE, Francisco A, da Cunha EF, Radic Z, Taylor P, França TC, Ramalho TC

Article GUID: 27125569


Stabilization of i-motif structures by 2'-β-fluorination of DNA.

Author(s): Assi HA, Harkness RW, Martin-Pintado N, Wilds CJ, Campos-Olivas R, Mittermaier AK, González C, Damha MJ

Nucleic Acids Res. 2016 06 20;44(11):4998-5009 Authors: Assi HA, Harkness RW, Martin-Pintado N, Wilds CJ, Campos-Olivas R, Mittermaier AK, González C, Damha MJ

Article GUID: 27166371


Expanding the range of binding energies and oxidizability of biologically relevant S-aromatic interactions: imidazolium and phenolate binding to sulfoxide and sulfone

Author(s): Orabi EA; English AM;

Oxidation and protonation/deprotonation strongly impact intermolecular noncovalent interactions. For example, S-aromatic interactions are stabilized up to three-fold in the gas phase on oxidation of the sulfur ligand or protonation/deprotonation of the aromatic. To probe if such stabilizing effects are additive and to model interactions of oxidized methio ...

Article GUID: 31214677


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