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Full-Text Articles in Biomedical Engineering and Bioengineering
Positive Rate-Dependent Action Potential Prolongation By Modulating Potassium Ion Channels, Candido Cabo
Positive Rate-Dependent Action Potential Prolongation By Modulating Potassium Ion Channels, Candido Cabo
Publications and Research
Pharmacological agents that prolong action potential duration (APD) to a larger extent at slow rates than at the fast excitation rates typical of ventricular tachycardia exhibit reverse rate dependence. Reverse rate dependence has been linked to the lack of efficacy of class III agents at preventing arrhythmias because the doses required to have an anti-arrhythmic effect at fast rates may have pro-arrhythmic effects at slow rates due to an excessive APD prolongation. In this report we show that, in computer models of the ventricular action potential, APD prolongation by accelerating phase 2 repolarization (by increasing IKs) and decelerating …
Representation Learning For Chemical Activity Predictions, Mohamed S. Ayed
Representation Learning For Chemical Activity Predictions, Mohamed S. Ayed
Dissertations, Theses, and Capstone Projects
Computational prediction of a phenotypic response upon the chemical perturbation on a biological system plays an important role in drug discovery and many other applications. Chemical fingerprints derived from chemical structures are a widely used feature to build machine learning models. However, the fingerprints ignore the biological context, thus, they suffer from several problems such as the activity cliff and curse of dimensionality. Fundamentally, the chemical modulation of biological activities is a multi-scale process. It is the genome-wide chemical-target interactions that modulate chemical phenotypic responses. Thus, the genome-scale chemical-target interaction profile will more directly correlate with in vitro and in …
Molecular Dynamics Simulations Of Self-Assemblies In Nature And Nanotechnology, Phu Khanh Tang
Molecular Dynamics Simulations Of Self-Assemblies In Nature And Nanotechnology, Phu Khanh Tang
Dissertations, Theses, and Capstone Projects
Nature usually divides complex systems into smaller building blocks specializing in a few tasks since one entity cannot achieve everything. Therefore, self-assembly is a robust tool exploited by Nature to build hierarchical systems that accomplish unique functions. The cell membrane distinguishes itself as an example of Nature’s self-assembly, defining and protecting the cell. By mimicking Nature’s designs using synthetically designed self-assemblies, researchers with advanced nanotechnological comprehension can manipulate these synthetic self-assemblies to improve many aspects of modern medicine and materials science. Understanding the competing underlying molecular interactions in self-assembly is always of interest to the academic scientific community and industry. …
Insights Into The Binding Mode Of Mek Type-Iii Inhibitors. A Step Towards Discovering And Designing Allosteric Kinase Inhibitors Across The Human Kinome, Zheng Zhao, Lei Xie, Philip E. Bourne
Insights Into The Binding Mode Of Mek Type-Iii Inhibitors. A Step Towards Discovering And Designing Allosteric Kinase Inhibitors Across The Human Kinome, Zheng Zhao, Lei Xie, Philip E. Bourne
Publications and Research
Protein kinases are critical drug targets for treating a large variety of human diseases. Type- III kinase inhibitors have attracted increasing attention as highly selective therapeutics. Thus, understanding the binding mechanism of existing type-III kinase inhibitors provides useful insights into designing new type-III kinase inhibitors. In this work, we have systematically studied the binding mode of MEK-targeted type-III inhibitors using structural systems pharmacology and molecular dynamics simulation. Our studies provide detailed sequence, structure, interaction-fingerprint, pharmacophore and binding-site information on the binding characteristics of MEK type-III kinase inhibitors. We hypothesize that the helix-folding activation loop is a hallmark allosteric binding site …
Toward Measuring Network Aesthetics Based On Symmetry, Zengqiang Chen, Matthias Dehmer, Frank Emmert-Streib, Abbe Mowshowitz, Yongtang Shi
Toward Measuring Network Aesthetics Based On Symmetry, Zengqiang Chen, Matthias Dehmer, Frank Emmert-Streib, Abbe Mowshowitz, Yongtang Shi
Publications and Research
In this exploratory paper, we discuss quantitative graph-theoretical measures of network aesthetics. Related work in this area has typically focused on geometrical features (e.g., line crossings or edge bendiness) of drawings or visual representations of graphs which purportedly affect an observer’s perception. Here we take a very different approach, abandoning reliance on geometrical properties, and apply information-theoretic measures to abstract graphs and networks directly (rather than to their visual representaions) as a means of capturing classical appreciation of structural symmetry. Examples are used solely to motivate the approach to measurement, and to elucidate our symmetry-based mathematical theory of network aesthetics.