Computational chemistry

Using the NSF-funded Ranger supercomputer at the Texas Advanced Computing Center, Pengyu Ren is working to develop faster, cheaper ways to search for new drugs Advanced computing is crucial to drug discovery efforts, researchers say. Advanced computing can simulate the binding of virtual proteins and ligands, like a lock and key, which allow chemists to screen vast pools of possible compounds faster than would ever be possible in the laboratory. Shown is a computer prediction of a novel...Read Full Story

G-protein coupled receptors (GPCRs) are the largest family of cell surface receptors; they activate heterotrimeric G-proteins in response to ligand stimulation. Although many GPCRs have been shown to form homo- and/or heterodimers on the cell membrane, the purpose of this dimerization is not known. Recent research has shown that receptor dimerization may have a role in organization of receptors on the cell surface. In addition, microdomains on the cell membrane termed lipid rafts have been...Read Full Story

Description : The project will focus on docking to study ligand-receptor interactions and also will use experimental biochemistry techniques. Examples: Huang, D., et al., and Caflisch, A. JACS. 128, 5436,2006 Huang, D., et al., and Caflisch, A. JMC. 48, 5108,2005. Formation : 1. Master or diploma degree in biochemistry or related disciplines. 2. The successful candidates should have a solid background in biochemistry, organic chemistry or related disciplines. 3. Proficiency in English...Read Full Story

The word "biofuel" sounds positively healthy. But even diesel based on organically grown corn can degrade into toxic and environmentally harmful end products if produced with the wrong method. Now a chemist has developed a mathematical tool that helps predict the environmental impact of various methods of producing the climate friendly alternatives to fossil fuel. read moreRead Full Story

The word "biofuel" sounds positively healthy. But even diesel based on organically grown corn can degrade into toxic and environmentally harmful end products if produced with the wrong method. Now a chemist has developed a mathematical tool that helps predict the environmental impact of various methods of producing the climate friendly alternatives to fossil fuel. read moreRead Full Story

Product Description This book introduces drug researchers to the novel computational approaches of pathway analysis and explains the existing applications that can save time and money in the drug discovery process. It covers traditional computational methods and software for pathway analysis microarray, proteomics, and metabolomics. It explains pathway reconstruction of diseases and toxic states, pathway analysis in various phases, dynamic modeling of drug responses, and more. This is a core...Read Full Story

Replacing gasoline and diesel with plant-based bio fuels is crucial to curb climate change. But there are several ways to transform crops to fuel, and some of the methods result in bio fuels that are harmful to health as well as nature. read moreRead Full Story

Replacing gasoline and diesel with plant-based bio fuels is crucial to curb climate change. But there are several ways to transform crops to fuel, and some of the methods result in bio fuels ...Read Full Story

Although there are several ways to produce plant-based bio fuels, some of them have proven to be harmful to health and nature as well. read moreRead Full Story

A new company established by UK researchers will give manufacturers the chance to use computational chemistry to create "designer molecules" for the first time in an industrial setting.Read Full Story