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How Can Computational Chemistry Address Real World Problems?

By: , Posted on: July 8, 2016

annual reports in computational chemistry

Computing has revolutionized the way that we live and the way that we practice science. The entire research enterprise has been undergoing a revolution over the past two decades as scientists and engineers exploit the advances that are occurring in computer hardware and software and in new mathematical and theoretical approaches. This revolution is based on the utilization of massively parallel high performance computers to solve the complex equations that describe natural phenomena, e.g., the Schrodinger equation for electronic motion in molecules or Newton’s equations of motion for the classical motion of hundreds of thousands of particles such as those in a protein. The role of simulation in the modern scientific and technical endeavor cannot be underestimated and the use of effective modeling and simulation plays a critical role in modern scientific advances. Modeling, theory and simulation can enhance our understanding of known systems. It can provide qualitative/quantitative insights into experimental work and guide the choice of which experimental system to study or enable the design of new systems. Simulations can provide quantitative results to replace experiments that are too difficult, dangerous or expensive and can extend limited experimental data into new domains of parameter space.

Annual Reports in Computational Chemistry provides in depth descriptions into how we can use computational chemistry methods to tackle complex problems. The series provides depth at the level of an expert in this area but also is at a level to be of value to students who are interested in learning how to use computational methods to address real problems in chemistry.

How can computational chemistry be used to address real world problems? Accurate thermochemical and kinetic calculations are needed across a wide spectrum of technologies. Computational chemistry can provide this data at a reduced cost without the need to perform difficult, expensive, and potentially dangerous experiments. For example, there is a need for such data for the design of nuclear waste processing facilities to clean up the environmental issues including radioactive contamination from the processing of nuclear weapons during the Cold War. There is a critical need to develop “Green” chemical manufacturing processes and renewable fuels from biomass or for the capture and conversion of solar energy. Computational chemistry can provide data not available from experiment to enable the design of improved catalysts and acid gas (such as carbon dioxide) capture systems. It can be used to help design new solar energy capture technologies and an improved ability to store this energy and transport it to minimize the impact of energy use on the environment. The prediction of tropospheric oxidation processes relevant to aerosol formation is important in reducing smog as well as in learning how clouds form which can trap infrared radiation near the Earth’s surface. Again computational chemistry can provide critical data and important insights into the chemistry. Computational chemistry played an important role in the changeover from chlorofluorocarbons to their alternatives including chemical plant design which helped to save the stratospheric ozone layer.

An area in which computational chemistry has had a long history of impacts on technology is pharmaceutical design as well as the design of pesticides for agriculture. Computational chemistry provides insights into how chemicals can bind in the active site of a protein to block or promote its function. These computational tools provide insights into the dynamics of protein motions and can be even used to predict what happens when an amino acid is substituted by another one. Computational chemistry is playing a role in the development of proteomics as technologies are being developed to observe how protein amounts and properties change at the level of a cell. This is part of the individual medicine approach where physicians will be able to track any issues and treat a single person as he or she ages. Improving pest control will have an impact on human health as well as on food production. Improving our ability to grow enough food to feed the Earth’s population with minimal environmental impact is critical to sustaining the planet. Improved herbicides and insecticides that do not impact the environment are needed to make this happen.

About Annual Reports in Computational Chemistry

Annual Reports in Computational Chemistry provides timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists.

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About the Editor:

David A. DixonDr. David A. Dixon has been the Robert Ramsay Chair the Department of Chemistry at The University of Alabama since January 2004. The overall goal of the work in his research group is to develop computational chemistry approaches on advanced computer systems and then apply them to address a range of important national problems with a focus on energy and the environment. Important research areas include heterogeneous and homogeneous catalysis including acid gas chemistry and biomass conversion, geochemistry and mineral surfaces, biochemistry of peptides for anion-based proteomics, heavy element chemistry for environmental cleanup and advanced nuclear fuel cycles, chemical hydrogen storage materials, and fluorine and main group chemistry.

He has received a number of awards including being a Junior Fellow at Harvard, Sloan Fellow, Dreyfus Teacher-Scholar, the 1989 Leo Hendrik Baekeland Award of the American Chemical Society, a 2000 Federal Laboratory Consortium Technology Transfer Award, the 2003 American Chemical Society Award for Creative Work in Fluorine Chemistry, a 2010 DOE Hydrogen Program R&D Award, the 2011 Burnum Award from The University of Alabama, the 2012 University of Alabama SEC Faculty Achievement Award, and the ACS Division of Fluorine Chemistry Distinguished Service Award in 2015. He is a Fellow of the American Association for the Advancement of Science, the American Physical Society, the American Chemical Society, and the European Academy of Sciences.

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