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Full-Text Articles in Physical Sciences and Mathematics

Atomistic Simulations And Network-Based Modeling Of The Hsp90-Cdc37 Chaperone Binding With Cdk4 Client Protein: A Mechanism Of Chaperoning Kinase Clients By Exploiting Weak Spots Of Intrinsically Dynamic Kinase Domains, John Czemeres, Kurt Buse, Gennady M. Verkhivker Dec 2017

Atomistic Simulations And Network-Based Modeling Of The Hsp90-Cdc37 Chaperone Binding With Cdk4 Client Protein: A Mechanism Of Chaperoning Kinase Clients By Exploiting Weak Spots Of Intrinsically Dynamic Kinase Domains, John Czemeres, Kurt Buse, Gennady M. Verkhivker

Mathematics, Physics, and Computer Science Faculty Articles and Research

A fundamental role of the Hsp90 and Cdc37 chaperones in mediating conformational development and activation of diverse protein kinase clients is essential in signal transduction. There has been increasing evidence that the Hsp90-Cdc37 system executes its chaperoning duties by recognizing conformational instability of kinase clients and modulating their folding landscapes. The recent cryo-electron microscopy structure of the Hsp90-Cdc37- Cdk4 kinase complex has provided a framework for dissecting regulatory principles underlying differentiation and recruitment of protein kinase clients to the chaperone machinery. In this work, we have combined atomistic simulations with protein stability and network-based rigidity decomposition analyses to characterize dynamic …


Synergistic Use Of Remote Sensing And Modeling To Assess An Anomalously High Chlorophyll-A Event During Summer 2015 In The South Central Red Sea, Wenzhao Li, Hesham El-Askary, K. P. Manikandan, Mohamed A. Qurban, Michael J. Garay, Olga V. Kalishnikova Jul 2017

Synergistic Use Of Remote Sensing And Modeling To Assess An Anomalously High Chlorophyll-A Event During Summer 2015 In The South Central Red Sea, Wenzhao Li, Hesham El-Askary, K. P. Manikandan, Mohamed A. Qurban, Michael J. Garay, Olga V. Kalishnikova

Mathematics, Physics, and Computer Science Faculty Articles and Research

An anomalously high chlorophyll-a (Chl-a) event (>2 mg/m3) during June 2015 in the South Central Red Sea (17.5° to 22°N, 37° to 42°E) was observed using Moderate Resolution Imaging Spectroradiometer (MODIS) data from the Terra and Aqua satellite platforms. This differs from the low Chl-a values (<0.5 mg/m3) usually encountered over the same region during summertime. To assess this anomaly and possible causes, we used a wide range of oceanographical and meteorological datasets, including Chl-a concentrations, sea surface temperature (SST), sea surface height (SSH), mixed layer depth (MLD), ocean current velocity and aerosol optical depth (AOD) obtained from different sensors and models. Findings confirmed this anomalous behavior in the spatial domain using Hovmöller data analysis techniques, while a time series analysis addressed monthly and daily variability. Our analysis suggests that a combination of factors controlling nutrient supply contributed to the anomalous phytoplankton growth. These factors include horizontal transfer of upwelling water through eddy circulation and possible mineral fertilization from atmospheric dust deposition. Coral reefs might have provided extra nutrient supply, yet this is out of the scope of our analysis. We thought that dust deposition from a coastal dust jet event in late June, coinciding with the phytoplankton blooms in the area under investigation, might have also contributed as shown by our AOD findings. However, a lag cross correlation showed a two- month lag between strong dust outbreak and the high Chl-a anomaly. The high Chl-a concentration at the edge of the eddy emphasizes the importance of horizontal advection in fertilizing oligotrophic (nutrient poor) Red Sea waters.


Cellular And Molecular Targets Of Menthol Actions, Murat Oz, Eslam El Nebrisi, Keun-Hang Susan Yang, Frank Christopher Howarth, Lina T. Al Kury Jul 2017

Cellular And Molecular Targets Of Menthol Actions, Murat Oz, Eslam El Nebrisi, Keun-Hang Susan Yang, Frank Christopher Howarth, Lina T. Al Kury

Mathematics, Physics, and Computer Science Faculty Articles and Research

Menthol belongs to monoterpene class of a structurally diverse group of phytochemicals found in plant-derived essential oils. Menthol is widely used in pharmaceuticals, confectionary, oral hygiene products, pesticides, cosmetics, and as a flavoring agent. In addition, menthol is known to have antioxidant, anti-inflammatory, and analgesic effects. Recently, there has been renewed awareness in comprehending the biological and pharmacological effects of menthol. TRP channels have been demonstrated to mediate the cooling actions ofmenthol. There has been new evidence demonstrating thatmenthol can significantly influence the functional characteristics of a number of different kinds of ligand and voltage-gated ion channels, indicating that at …


Computational Analysis Of Residue Interaction Networks And Coevolutionary Relationships In The Hsp70 Chaperones: A Community- Hopping Model Of Allosteric Regulation And Communication, Gabrielle Stetz, Gennady M. Verkhivker Jan 2017

Computational Analysis Of Residue Interaction Networks And Coevolutionary Relationships In The Hsp70 Chaperones: A Community- Hopping Model Of Allosteric Regulation And Communication, Gabrielle Stetz, Gennady M. Verkhivker

Mathematics, Physics, and Computer Science Faculty Articles and Research

Allosteric interactions in the Hsp70 proteins are linked with their regulatory mechanisms and cellular functions. Despite significant progress in structural and functional characterization of the Hsp70 proteins fundamental questions concerning modularity of the allosteric interaction networks and hierarchy of signaling pathways in the Hsp70 chaperones remained largely unexplored and poorly understood. In this work, we proposed an integrated computational strategy that combined atomistic and coarse-grained simulations with coevolutionary analysis and network modeling of the residue interactions. A novel aspect of this work is the incorporation of dynamic residue correlations and coevolutionary residue dependencies in the construction of allosteric interaction networks …