Automated docking to multiple target structures: Incorporation of protein mobility and structural water heterogeneity in AutoDock

2001 ◽  
Vol 46 (1) ◽  
pp. 34-40 ◽  
Author(s):  
Fredrik Österberg ◽  
Garrett M. Morris ◽  
Michel F. Sanner ◽  
Arthur J. Olson ◽  
David S. Goodsell
Keyword(s):  
Multiple Target ◽  
Structural Water ◽  
Protein Mobility ◽  
Automated Docking ◽  
Water Heterogeneity

Signal transduction therapy of colon tumors with multiple target kinase inhibitors

2009 ◽  
Vol 47 (05) ◽  
Author(s):  
G Kéri ◽  
L Őrfi ◽  
Z Greff ◽  
Z Varga ◽  
B Szokol ◽  
...  
Keyword(s):  
Signal Transduction ◽  
Kinase Inhibitors ◽  
Multiple Target ◽  
Colon Tumors ◽  
Signal Transduction Therapy

scholarly journals Water contents of nominally anhydrous orthopyroxenes from oceanic peridotites determined by SIMS and FTIR

2021 ◽  
Author(s):  
Kirsten T. Wenzel ◽  
Michael Wiedenbeck ◽  
Jürgen Gose ◽  
Alexander Rocholl ◽  
Esther Schmädicke
Keyword(s):  
Upper Mantle ◽  
Secondary Ion Mass Spectrometry ◽  
Spinel Peridotite ◽  
Structural Water ◽  
Major Element Composition ◽  
Mantle Peridotites ◽  
History Of ◽  
Polarized Ftir ◽  
Water Contents ◽  
Forearc Region

AbstractThis study presents new secondary ion mass spectrometry (SIMS) reference materials (RMs) for measuring water contents in nominally anhydrous orthopyroxenes from upper mantle peridotites. The enstatitic reference orthopyroxenes from spinel peridotite xenoliths have Mg#s between 0.83 and 0.86, Al2O3 ranges between 4.02 and 5.56 wt%, and Cr2O3 ranges between 0.21 and 0.69 wt%. Based on Fourier-transform infrared spectroscopy (FTIR) characterizations, the water contents of the eleven reference orthopyroxenes vary from dry to 249 ± 6 µg/g H2O. Using these reference grains, a set of orthopyroxene samples obtained from variably altered abyssal spinel peridotites from the Atlantic and Arctic Ridges as well as from the Izu-Bonin-Mariana forearc region was analyzed by SIMS and FTIR regarding their incorporation of water. The major element composition of the sample orthopyroxenes is typical of spinel peridotites from the upper mantle, characterized by Mg#s between 0.90 and 0.92, Al2O3 between 1.66 and 5.34 wt%, and Cr2O3 between 0.62 and 0.96 wt%. Water contents as measured by SIMS range from 68 ± 7 to 261 ± 11 µg/g H2O and correlate well with Al2O3 contents (r = 0.80) and Cr#s (r. = -0.89). We also describe in detail an optimized strategy, employing both SIMS and FTIR, for quantifying structural water in highly altered samples such as abyssal peridotite. This approach first analyzes individual oriented grains by polarized FTIR, which provides an overview of alteration. Subsequently, the same grain along with others of the same sample is measured using SIMS, thereby gaining information about homogeneity at the hand sample scale, which is key for understanding the geological history of these rocks.

scholarly journals Multiple target data-driven models to enable sustainable process manufacturing: An industrial bioprocess case study

2021 ◽  
Vol 296 ◽  
pp. 126242
Author(s):  
Oliver J. Fisher ◽  
Nicholas J. Watson ◽  
Laura Porcu ◽  
Darren Bacon ◽  
Martin Rigley ◽  
...  
Keyword(s):  
Data Driven ◽  
Multiple Target ◽  
Process Manufacturing ◽  
Target Data

scholarly journals Split NanoLuc technology allows quantitation of interactions between PII protein and its receptors with unprecedented sensitivity and reveals transient interactions

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Rokhsareh Rozbeh ◽  
Karl Forchhammer
Keyword(s):  
The Novel ◽  
Multiple Target ◽  
Interacting Protein ◽  
Effector Molecule ◽  
Target Proteins ◽  
Pii Protein ◽  
Protein X ◽  
Cellular Context ◽  
Pii Proteins ◽  
Transient Interactions

AbstractPII proteins constitute a widespread signal transduction superfamily in the prokaryotic world. The canonical PII signal proteins sense metabolic state of the cells by binding the metabolite molecules ATP, ADP and 2-oxoglutarate. Depending on bound effector molecule, PII proteins interact with and modulate the activity of multiple target proteins. To investigate the complexity of interactions of PII with target proteins, analytical methods that do not disrupt the native cellular context are required. To this purpose, split luciferase proteins have been used to develop a novel complementation reporter called NanoLuc Binary Technology (NanoBiT). The luciferase NanoLuc is divided in two subunits: a 18 kDa polypeptide termed “Large BiT” and a 1.3 kDa peptide termed “Small BiT”, which only weakly associate. When fused to proteins of interest, they reconstitute an active luciferase when the proteins of interest interact. Therefore, we set out to develop a new NanoBiT sensor based on the interaction of PII protein from Synechocystis sp. PCC6803 with PII-interacting protein X (PipX) and N-acetyl-L-glutamate kinase (NAGK). The novel NanoBiT sensor showed unprecedented sensitivity, which made it possible to detect even weak and transient interactions between PII variants and their interacting partners, thereby shedding new light in PII signalling processes.

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