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Article
NMR in integrated biophysical drug discovery for RAS: past, present, and future
Mutations in RAS oncogenes occur in ~ 30% of human cancers, with KRAS being the most frequently altered isoform. RAS proteins comprise a conserved GTPase domain and a C-terminal lipid-modified tail that is uni...
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Article
NMR fragment screening reveals a novel small molecule binding site near the catalytic surface of the disulfide–dithiol oxidoreductase enzyme DsbA from Burkholderia pseudomallei
The presence of suitable cavities or pockets on protein structures is a general criterion for a therapeutic target protein to be classified as ‘druggable’. Many disease-related proteins that function solely th...
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Article
Open AccessTwo-dimensional NMR lineshape analysis of single, multiple, zero and double quantum correlation experiments
NMR spectroscopy provides a powerful approach for the characterisation of chemical exchange and molecular interactions by analysis of series of experiments acquired over the course of a titration measurement. ...
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Article
1H, 13C, and 15N backbone resonance assignments for KPC-2, a class A serine-β-lactamase
The ever-increasing occurrence of antibiotic resistance presents a major threat to public health. Specifically, resistance conferred by β-lactamases places the efficacy of currently available antibiotics at ri...
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Article
Open AccessCharge transport in a DNA model with solvent interaction
The charge transport in the modified DNA model is studied by taking into account the factor of solvent and the effect of coupling motions of nucleotides. We report on the presence of the modulational instabili...
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Article
Open AccessCharge transport in DNA model with vibrational and rotational coupling motions
The dynamics of the Peyrard-Bishop model for vibrational motion of DNA dynamics, which has been extended by taking into account the rotational motion for the nucleotides (Silva et al., J. Biol. Phys. 34, 511–519,...
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Article
Multi-ion versus single-ion conduction mechanisms can yield current rectification in biological ion channels
There is clear evidence that the net magnitude of negative charge at the intracellular end of inwardly rectifying potassium channels helps to generate an asymmetry in the magnitude of the current that will pas...
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Article
Backbone 1H, 13C, and 15N chemical shift assignment for HIV-1 protease subtypes and multi-drug resistant variant MDR 769
HIV-1 protease (HIV-1PR) is an essential drug target in the treatment of patients infected with HIV-1. Mutations are found to arise in over 38 of 99 amino acid sites in this protein in response to drug therapy...
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Article
1H, 13C, and 15N chemical shift assignments for PfPMT, a phosphoethanolamine methyltransferase from Plasmodium falciparum
Phosphoethanolamine methyltransferases (PMTs also known as PEAMTs) catalyze the three-step s-adenosyl-methionione-dependent methylation of phosphoethanolamine to form phosphocholine. These enzymes play an impo...
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Article
Erratum to: Glutamate regulation of calcium and IP3 oscillating and pulsating dynamics in astrocytes
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Article
Glutamate regulation of calcium and IP3 oscillating and pulsating dynamics in astrocytes
Recent years have witnessed an increasing interest in neuron–glia communication. This interest stems from the realization that glia participate in cognitive functions and information processing and are involve...
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Article
Sequence specific 1H, 13C and15 N resonance assignment of rat CD2 domain 1
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Article
An approach to global fold determination using limited NMR data from larger proteins selectively protonated at specific residue types
A combination of calculation and experiment is used to demonstrate that the global fold of larger proteins can be rapidly determined using limited NMR data. The approach involves a combination of heteronuclear...
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Article
Wave-separation in complex systems. Application to brain-signals
A departure from single-system dynamics, that may arise in characterizing self-organized dynamics of complex systems, is dealt with by using the Karhunen-Loève expansion of the trajectory matrix to decompose a...