Information and Communications Challenges for the Chemical Sciences in the 21st Century (2003) / Chapter Skim
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5. Infrastructure: Capabilities and Goals
5. Infrastructure: Capabilities and Goals
Pages 49-60
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From page 49... ...
We are still at the early stages of taking strategic advantage of the full potential offered by scientific computing and information technology in ways that benefit both academic science and industry. Investments in improving chemical-based understanding and decision making will have a high impact because chemical science and engineering are at the foundation of a broad spectrum of technological and biological processes.
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From page 50... ...
The development of new codes and applications by academia represents a mechanism for continuous innovation that drives the field and helps to direct the choice of application areas on which the power of computational chemistry and simulation is brought to bear. Modern algorithms and programming tools have speeded new code development and eased prototyping worries, but creating the complicated codes typical of chemical science and engineering applications remains an exceedingly difficult and time-consuming task.
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From page 51... ...
Software should be characterized by interoperability and portability so that codes and computers can talk to each other and can be moved in a seamless manner to new systems when they become available. EDUCATION The need for student learning in basic mathematics at the intersection of computing and the chemical sciences is essential because it provides the foundation for computational chemistry, modeling, and simulation as well as associated software engineering.
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From page 52... ...
Just as training in mathematics and physics has been needed for work in chemical sciences and engineering, so will specific education in the use of modern IT tools, software design, and data structures be needed by the chemical professional of the twenty-first century. Such education will help in the rapid development of new approaches, cross-disciplinary integration, and integrated data handling and utilization.
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From page 53... ...
Increasing fractions of student researchers are tending to develop skills with simpler practice codes, and then to work with and modify legacy codes that are passed down. Yet at the same time, working in a big coding environment with codes written by people who have long gone is difficult and often frustrating.
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From page 54... ...
Sometimes commercial software has established a strong technical base, excellent interfaces, and user-friendly approaches that attract a wide range of users. Commercial software can be valuable when market forces result in continuous improvements that are introduced in a seamless manner, but generally, commercial code development is not well matched to the needs of small groups of research experts nor to many large potential markets of nonexperts.
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From page 55... ...
Improved access to data not only will benefit research and technology but will provide policy and decision makers with superior insights on chemical datacentric matters such as environmental policy, natural resource utilization, and management of unnatural substances. Expanded bandwidth is crucial for collaborations, data flow and management, and shared computing resources.
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From page 56... ...
The advances being made in Grid technologies and virtual laboratories will enhance our ability to access and use computers, chemical data, and first-of-a-kind or one-of-a-kind instruments to advance chemical science and technology. Grid technologies will substantially reduce the barrier to using computational models to investigate chemical phenomena and to integrating data from various sources into the models or investigations.
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From page 57... ...
The concepts that unify thinking in the pharmaceutical discovery field seemingly derive little from the complexity and rigor of the underlying computational chemistry techniques. Nevertheless, there is little reason to assume that these simple concepts could ever have assumed a central role without the support of computational chemistry foundations.
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From page 58... ...
The information provided by such an assessment will provide federal funding agencies with a sound basis for planning their future investments in both disciplinary and cross-disciplinary research. The following are among the actions that need to be taken: · Identify criteria and appropriate indicators for setting priorities for infrastructure investments that promote healthy science and facilitate the rapid movement of concepts into well-engineered technological applications.
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From page 59... ...
In order to take full advantage of the emerging Gridbased IT infrastructure, federal agencies in cooperation with the chemical sciences and information technology communities should consider establishing several collaborative data-modeling environments. By integrating software, interpretation, data, visualization, networking, and commodity computing, and using web services to ensure universal access, these collaborative environments could impact tremendously the value of IT for the chemical community.
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From page 60... ...
The findings reported in the Executive Summary and in greater depth in the body of the text constitute what the committee believes to be viable and important guidance to help the chemical sciences community to take full advantage of growing IT capabilities for the advancement of the chemical sciences and technology and thereby for the betterment of our society and our world. 4Challenges for the Chemical Sciences in the 21st Century: National Security & Homeland Defense, National Research Council, The National Academies Press, Washington, D.C., 2002.
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