Software for Science

It is indicative of the growing importance of the scientific software market that a major corporation, Bolt Beranek and Newman Inc. (BBN), has recently formed a new business activity called BBN Software Products, focused entirely on developing software for science. BBN Software Products leading software product,... 

Data are reported as means S.E.M. and statistical analysis was performed by the Student s t-test or by ANOVA followed by Dunnett s post hoc test, as appropriate. Experimental data were elaborated by means of Prism 3 program (GraphPAD Software for Science, San Diego, CA, USA), and differences were considered statistically significant for P < 0.05. 

Stuart A. Software for Science, Vol. 30, Sneak Preview Intel s Next Generation. 

SciTech Software for Science, SciTech Journal Magazines with many ads for software http //www.scitechint.com/scitech/, http //www.macscitech.com/... 

The computer has become an accepted part of our daily lives. Computer applications in applied polymer science now are focussing on modelling, simulation, robotics, and expert systems rather than on the traditional subject of laboratory instrument automation and data reduction. The availability of inexpensive computing power and of package software for many applications has allowed the scientist to develop sophisticated applications in many areas without the need for extensive program development. 

This work was supported by a grant from Natural Sciences and Engineering Research Council of Canada. We thank J. Richer for his help in writing software for the data acquisition and processing. 

Expert systems represent a branch of artificial intelligence that has received enormous publicity in the last two to three years. Many companies have been formed to produce computer software for what is predicted to be a substantial market. This paper describes what is meant by the term expert system and the kinds of problems that currently appear amenable to solution by such systems. The physical sciences and engineering disciplines are areas for application that are receiving considerable attention. The reasons for this and several examples of recent applications are discussed. The synergism of scientists and engineers with machines supporting expert systems has important implications for the conduct of chemical research in the future some of these implications are described. 

We thank Anthony Williams, Vice President and Chief Science Officer of Advanced Chemistry Development (ACD), for donating software for IR/MS processing, which was used in four of the eight chapters it allowed us to present the data easily and in high quality. We also thank Paul Cope from Bruker BioSpin Corporation for donating NMR processing software. Without these software packages, the presentation of this book would not have been possible. 

The PHASE" computer program was created by the members of the national project "Frontier Simulation Software for Industrial Science (FSIS)" and Advance soft Co., Ltd., has developed and released this software as "Advancesoft/PHASE" (http //www.advancesoft.jp/). 

E. Eskow and R. B. Schnabel, Software for a New Modified Cholesky Factorization. Computer Science Department Technical Report CU-CS-443-89, University of Colorado, Boulder, 1989. 

A. Williams, Applications of computer software for the interpretation and management of mass spectrometry data in pharmaceutical science, Curr. Top. Med. Chem. 2 (2002), 99. 

The second appendix, by Dr. Donald B. Boyd, is an updated compendium of software for molecular modeling, computational chemistry, de novo molecular design, quantitative structure-property relationships, synthesis planning, and other facets of computers helping molecular science. This is one of the most current and most complete compilations anywhere. Appendix 2 provides addresses, telephone numbers, and electronic mailing addresses of suppliers of software. Combined with the subject index of this volume, it is possible to... 

Profile Founded in 1984, this privately held company provides molecular modeling and simulation software for both life and materials science research. The company employs more than 280 people (approximately half of whom are Ph.D. scientists) it operates sales offices around the world and a research and development facility in Cambridge, England. MSI s Combinatorial Chemistry Consortium addresses the full scope of the combinatorial chemistry process and is focused on maximizing the productivity of library design and analysis. In February 1998, Molecular Simulations Inc. and Pharmacopeia Inc. announced a definitive agreement whereby Pharmacopeia will acquire all of the outstanding stock of MSI. The transaction is expected to be completed in the second quarter of 1998 upon completion MSI will become a wholly owned subsidiary. 

Gulinska H., Bartoszewicz M. (2006), Multimedia software for representation of chemical reaction mechanism — high school and college level. Journal of Science Education, 7, 1... 

X-ray photoelectron spectroscopy (XPS) measurements were performed using a SSX-100 model 206 Surface Science Instrument Spectrometer operated at 10 kV, 12 mA with a monochromatized A1 Ka radiation (1486.6 eV). The catalysts were pressed into the samples holders of 6 mm and then introduced into the preparation chamber of the spectrometer. The Cu, Mosd, Co2p, Niap and Ou lines were recorded for each sample. All binding energies were referenced to the Cu level at 284.8 eV. Surface composition was determined from the peak intensities and the Scofield sensitivity factors provided by the instrument software. For spectrum deconvolution, a Shirley baseline was used and peaks were considered Gaussian/ Lorentzian ratio of 85/15. 

Ivanciuc, O. and Devillers, J. (1999) Algorithms and software for the computation of topological indices and structure-property models, in Topological Indices and Related Descriptors in QSAR and QSPR (eds J. Devillers and A.T. Balaban), Gordon and Breach Science Publishers, Amsterdam,... 

More recently, electronic eqmpment used in other areas of science has been used in TLC for the evaluation of chromatograms. This includes the flat-bed scanner, which is often used in conjunction with special software for the evaluation of DNA electrophoresis results. However, the direct use of flat-bed scanners in TLC is limited to the evaluation of colored chromatograms, and the author is not aware that any work on this theme has yet been published. 

The unprecedented progress in computer technology and in computer science has had a tremendous impact on computational molecular physics and chemistry. Methods, algorithms, and software for performing molecular structure calculations have been developed to predict molecular properties and processes with high accuracy [1-3]. Notably, almost all these methods are applicable only for the isolated molecules thus corresponding to the gas phase at low pressure and temperature. Most chemical processes, in particular biochemical reactions in vivo and in vitro, and industrial processes of great impact take place, however, in condensed (liquid) phase. 

M.J.K is supported by a National Science Foundation graduate fellowship. J.H. is supported by the sixth Framework Program of the European Commission. We are grateful to MDL Information Systems Inc. for the MDDR database Daylight Chemical Information Systems Inc. and OpenEye Scientific Software for software support. We thank John J. Irwin for reading the manuscript and Brian K. Shoichet for mentoring. 

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