No drug is known to treat ZIKV infection; neither do we have any vaccine which can prevent the spread of it. While scientists are trying to cope with the situation, supercomputer-assisted approaches may help as decision support systems

Global climate change, international travel, and ineffective vector control programs are aiding the emergence of infectious diseases globally. The currently expanding Zika virus (ZIKV) epidemic is one such problem. The rapid expansion of this disease to epidemic proportions in South America in 2015-16 has led the World Health Organization to declare ZIKV a public health emergency on February 1, 2016. Two main reasons behind this are suspected association of the virus to cases of microcephaly in children born of ZIKV-infected mothers and Guillain- Barré syndrome (GBS) -- an autoimmune disease that may occasionally lead to a fatal form of paralysis. ZIKV is transmitted primarily by two mosquito vectors: 1) Aedes aegypti, prevalent mostly in tropical climates, and 2) Aedes albopictus which ranges in the Americas up to the Great Lakes. Mass gatherings like carnivals and Olympics, from where infected visitors may carry the virus to their countries around the globe, have the potential of expanding ZIKV infection into pandemics. No drug is known to treat ZIKV infection; neither do we have any vaccine which can prevent the spread of the virus. While scientists and global health authorities are trying to cope with the situation, computer-assisted approaches itemized below may help as decision support systems:

1) SUPERCOMPUTER-ASSISTED DRUG DESIGN

Once some bioassay is developed, supercomputer-assisted methods can help to select manageable subsets from large chemical libraries for testing in high throughput screening (HTS) protocols. Pharmacophores derived from active molecules can also be used to screen libraries for ZIKV drug discovery.

2) SUPERCOMPUTER-AIDED VACCINE DESIGN

Computational approaches to peptide vaccine design have been developed by us. Because peptides are cheaply available from commercial vendors, lab testing of candidate peptides as potential ZIKV vaccine can be pursued within a reasonable time frame and modest funding.

3) MATHEMATICAL APPROACHES FOR THE CHARACTERIZATION OF EMERGING ZIKV STRAINS

Alignment-free mathematical descriptors for characterization of DNA/ RNA sequences of pathogens like H5N1 and H5N2 pandemic bird flu have proved effective for comparative studies. A battery of mathematical sequence descriptors may provide us a quantitative view of the sequences, in whole or in part as required and may aid in the surveillance of emerging strains.

The topic is discussed in detail in the editorial article, Computer-assisted approaches as decision support systems in the overall strategy of combating emerging diseases: Some comments regarding drug design, vaccinomics, and genomic surveillance of the Zika virus, published in the journal, Current Computer-Aided Drug Design.

 Purdue University researchers Charles Bouman, left, the Showalter Professor of Electrical and Computer Engineering and Biomedical Engineering, and Samuel Midkiff, professor of electrical engineering, have developed an innovation that could help improve the efficiency and lower the costs of scientific imaging equipment. Bouman and Midkiff co-founded the startup High Performance Imaging LLC with Anand Raghunathan, professor of electrical and computer engineering, and Sherman Kisner, research scientist, to commercialize the innovation.

A Purdue innovation that could help improve efficiency and lower the costs of selective scientific imaging equipment is being commercialized by High Performance Imaging LLC.

Charles Bouman, a professor in Purdue's School of Electrical and Computer Engineering and Purdue's Weldon School of Biomedical Engineering and a co-founder of High Performance Imaging, said that the company’s technology can be of great value in advanced scientific imaging by reducing cost and increasing access.

“Many government and university research labs have very expensive scientific imaging systems such as multi-million dollar transmission electron microscopes and billion dollar synchrotrons that can probe the inner structure of material and biological samples,” he said. “These systems produce huge quantities of data that can be reassembled into 3D images of the world, but this reassembly or reconstruction process requires very intensive and very expensive high-performance computing.”

Sam Midkiff, a professor in Purdue's School of Electrical and Computer Engineering and company co-founder, said a large expense of scientific imaging equipment is due to the computational overhead.

“Most modern imaging systems require large amounts of computation to turn the data from the machine’s sensors into useful images. Currently, many organizations have to sacrifice image quality or the number of images produced because they lack the computing resources to apply more advanced iterative methods that require more computation,” he said. “You either need to spend a very long time on one computer, or you have to spend the money to buy a very large computer with hundreds or thousands of processors to be able to carry out the required computations.”

High Performance Imaging has developed a new class of algorithms that harness the full computational horsepower of a computer processor and use parallel operations to improve imaging efficiency and reduce costs of imaging systems.

“The hardware that does the imaging is already out there; our technology just better exploits it to make the algorithms run much faster by producing 20 times more effective use of the resources, thus processing more data in less time,” said Bouman. “Modern processors may have well over 1,000 processing units in a single chip, so we're developing an approach that allows us to efficiently split the problem across many thousands of processors. Our company is the first to address this problem of making iterative reconstruction methods practical.”

Bouman said that High Performance Imaging's technology could also benefit other industries.

“Many different industry sectors need to form images in their daily operations,” he said. “In addition to scientific imaging, the technology has great potential in the transportation security industries that need to form images quickly to maintain security at airports, and also nondestructive testing for additive manufacturing of parts for aerospace applications.”

Technology used by High Performance Imaging has been licensed through the Purdue Research Foundation Office of Technology Commercialization. More than 20 startups based on Purdue intellectual property were launched in the 2015 fiscal year. 
Anand Raghunathan, professor of electrical and computer engineering, and Sherman Kisner, a research scientist in Purdue's College of Engineering  are also co-founders of the company. Kisner, CEO of High Performance Imaging, said that the company is ready to move into the next stage of development.

"We're excited to start collaborating with potential customers to engage in joint development," said Kisner, "We want to reach the highest performance level possible, and are looking for capable software developers to help us do so."

For information on other Purdue intellectual property ready for licensing and commercialization, visit http://www.otc-prf.org. For more information about available leadership positions, investing in a Purdue startup or licensing a Purdue innovation, visit http://www.purduefoundry.com.

IBM commended the U.S. Senate and House of Representatives for passing The America Invents Act (H.R. 1249) patent reform legislation, which will help spur American innovation, stimulate economic growth.

Once signed into law by President Obama, The America Invents Act will deliver the most extensive and important updates to the U.S. patent system in nearly 60 years. This landmark legislation will improve the efficiency of the U.S. Patent & Trademark Office (USPTO) and enhance the quality of patents issued to American inventors and innovators,  thereby reinvigorating their ability to fuel our nation's competitiveness in the global economy.

"IBM has been a leading supporter of patent reform since the legislation was first introduced over five years ago and we applaud our elected officials for producing a bipartisan, common-sense bill that will significantly improve the U.S. patent system," said Robert C. Weber, senior vice president, legal and regulatory affairs, and general counsel, IBM. "The America Invents Act, coupled with recent court decisions that provide more clarity and confidence for inventors, puts our patent system in a much better position to spur innovation and economic growth in the 21st century."

As the top U.S. patent recipient for the last 18 years, IBM values the ability to efficiently secure and protect the intellectual property rights, and commends passage of the America Invents Act, which will modernize USPTO operations and provide the patent office with vital resources and tools it needs to significantly enhance quality of patents issued to inventors.

By combining computer science, physics and chemistry, Yang Huang has done analyses to gain more physics knowledge of particular complex systems from protein hydration, dynamics of ionic liquid, to water motion in the zeolite pores. Yang Huang defends his thesis on November 26th, at Umeå University. Yang Huang comes from China.

Chemist Yang Huang is doing research in the field theoretical computational physical chemistry. It is a kind of science that in its approach combines theoretical models, computer science, physics and chemistry. 

In the thesis, Yang Huang has worked with analysis of nuclear magnetic resonance spin-lattice relaxation dispersion (NMRD) profiles on complex systems. A NMRD profile is a plotted dispersion curve with relaxation rate R1 vs the Larmor frequency. The complex systems Yang Huang has studied include solutions with protein PrxV, OEC complex of PSII, ionic liquid BMIM[PF6], zeolite ZSM-5, and so on.

"In order to unravel the dynamics of these complex systems we analyze the NMRD profiles and results from molecular dynamics (MD) simulations with multiple theoretical models," says Yang Huang.

The MD simulation can be used as a complementary method together with NMRD profiles to obtain more detailed information. By combining these two methods, a more nuanced picture in the study of protein hydration and liquid molecular dynamics is provided. 

 

Page 2 of 61