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Science and Computational Sciences

A computer is a machine that has the ability to store internally sequenced instructions that will guide it automatically through a series of operations leading to a completion of the task (Goldstein, 1986 Morley, 1997 Parker, 1988). A microcomputer, then, is regarded as a small stand-alone desktop computer (strictly speaking, a microcomputer is a computer system built around a microprocessor) that consists of three basic units  [Pg.5]

The central processor unit (CPU) including the control logic that coordinates the whole system and manipulates data. [Pg.5]

The memory consisting of random access memory (RAM) and read-only memory (ROM). [Pg.5]

The buses and input/output interfaces (I/O) that connect the CPU to the other parts of the microcomputer and to the external world. [Pg.5]

English - Flowchart language - Procedural language - machine language [Pg.5]

The Office of Science within the DOE manages fundamental research programs in basic energy sciences, biological and environmental sciences, and computational science. In addition, the Office of Science is the Federal Government s largest single funder of... [Pg.2890]

The book has its roots in engineering, psychology, history, systems engineering, political science, and computer science. It presents a body of knowledge integrated from these fields. It provides... [Pg.389]

Pressure measurement therefore comes up as a subject in courses offered in schools of mechanical, chemical, civil, and aerospace engineering. The numerous other related issues come up in specialized courses in materials science, electronics, atmospheric sciences, and computer science. [Pg.173]

Department of Chemistry and Potymer Research Institute, Potytechnic University, 6 Metrotech Center, Brooklyn, NY 11201 Department of Physical Sciences and Computer Science, Medgar Evers College, City University of New York, Brooklyn, NY 11225... [Pg.124]

TES gratefully acknowledges the Alfred P. Sloan Foundation for support and the National Science Foundation for support (CHE-9632236) and computational resources at the National Center for Supercomputing Applications (CHE-960010N). [Pg.211]

Murray-Rust P and H Rzepa 1999. Chemical Markup, XML, and the Worldwide Web. 1. Basic Principles. Journal of Chemical Information and Computer Science 39 923-942. [Pg.45]

Downs G M, P Willett and W Fisanick 1994. Similarity Searching and Qustering of Chemical Structure Databases using Molecular Property Data, journal of Chemical Information and Computer Sciences 34 1094-1102. [Pg.523]

A R, D P Dolata and K Prout 1990. Automated Conformational Analysis and Structure Generation Algorithms for Molecular Perception. Journal of Chemical Information and Computer Science 30 316-324. [Pg.524]

Livingstone, D 2000. The Characterisation of Chemical Structures Using Molecular Properties. A Survey. Journal of Chemical Information and Computer Science 40 195-209. [Pg.735]

D, J Greene, A Smellie and P Sprague 1996. Identification of Common Functional ifigurations among Molecules. Journal of Chemical Information and Computer Science 36 563-571. [Pg.736]

Brown R D and Y C Martin 1996. Use of Structure-Activity Data to Compare Structure-Base Clustering Methods and Descriptors for Use in Compound Selection. Journal of Chemia Information and Computer Science 36 572-583. [Pg.737]

Carhart R E, D H Smith and R Venkataraghavan 1985. Atom Pairs as Molecular Features in Structure Activity Studies Definition and Applications. Journal of Chemical Information and Computer Scienc 25 64-73. [Pg.737]

Currunins D J, C W Andrews, J A Benfley and M Cory 1996. Molecular Diversity in Chemical Database Comparison of Medicinal Chemistry Knowledge Bases and Databases of Commercially Availabl Compounds Journal of Chemical Information and Computer Science 36 750-763. [Pg.737]

Dalby A, J G Nourse, W D Hounshell, A K I Gushurst, D L Grier, B A Leland and J Laufer 1991 Description of Several Chemical Structure File Formats Used by Computer Programs Developei at Molecular Design Limited, journal of Chemical Information and Computer Science 32 244-255. [Pg.737]

Dowms G M and J M Barnard 1997. Techniques for Generating Descriptive Fingerprints in Combina torial Libraries. Journal of Chemical Information and Computer Science 37 59-61. [Pg.737]

J, P Willett and ] Bradshaw 1998. Identification Of Biological Activity Profiles Using Sub- tural Analysis And Genetic Algorithms. Journal of Chemical Information and Computer Science 55-179. [Pg.738]

P Willett, J Bradshaw and D V S Green 1999. Selecting Combinatorial Libraries to Optimize rsity and Physical Properties. Journal of Chemical Information and Computer Science 39 169-177. 1 and A W R Payne 1995. A Genetic Algorithm for the Automated Generation of Molecules in Constraints. Journal of Computer-Aided Molecular Design 9 181-202. [Pg.738]

C, E E Hodgkin and Richards W G 1993. The Utilisation of Gaussian Functions for the Rapid nation of Molecular Similarity. Journal of Chemical Information and Computer Science 32 188-192. C and I D Kuntz 1995, Investigating the Extension of Pairwise Distance Pharmacophore sures to Triplet-based Descriptors, Journal of Computer-Aided Molecular Design 9 373-379. [Pg.738]

S Kahn, H Savoj, P Sprague and S Teig 1994, Chemical Function Queries for 3D Database ch. Journal of Chemical Information and Computer Science 34 1297-1308. [Pg.738]

Klopman G, S Wang and D M Balthasar 1992. Estimation of Aqueous Solubility of Organic Molecule by the Group Contribution Approach. Application to the Study of Biodegradation. Journal c Chemical Information and Computer Science 32 474-482. [Pg.739]

A, J S Mason and I M McLay 1997. Similarity Measures for Rational Set Selection and Analysis lombinatorial Libraries The Diverse Property-Derived (DPD) Approach. Journal of Chemical irtnation and Computer Science 37 599-614. [Pg.740]

B and W J Howe 1991. Computer Design of Bioactive Molecules - A Method for Receptor-Based Novo Ligand Design. Proteins Structure, Function and Genetics 11 314-328. i H L 1965. The Generation of a Unique Machine Description for Chemical Structures - A hnique Developed at Chemical Abstracts Service. Journal of Chemical Documentation 5 107-113. J 1995. Computer-aided Estimation of Symthetic Accessibility. PhD thesis. University of Leeds, itan R, N Bauman, J S Dixon and R Venkataraghavan 1987. Topological Torsion A New )lecular Descriptor for SAR Applications. Comparison with Other Descriptors. Journal of emical Information and Computer Science 27 82-85. [Pg.740]

Rhyn K-B, H C Patel and A J Hopfinger 1995. A 3D-QSAR Study of Anticoccidal Triazlnes Usir Molecular Shape Analysis. Journal of Chemical Information and Computer Science 35 771-778. [Pg.741]

Rogers D and A J Hopfinger 1994. Application of Genetic Function Approximation to Quantitatir Structure-Activity Relationships and Quantitative Structure-Property Relationships. Journal Chemical Information and Computer Science 34 854-866. [Pg.741]

Rusinko A III, M W Farmen, C G Lambert, P L Brown and S S Young 1999. Analysis of a Larj Structure/Biological Activity Data Set Using Recursive Partitioning. Journal of Chemic Information and Computer Science 39 1017-1026. [Pg.741]

Y Fu and L Lai 1997. A New Atom-Additive Method for Calculating Partition Coefficients. mal of Chemical Information and Computer Science 37 615-621. [Pg.742]

P, J M Barnard and G M Downs 1998. Chemical Similarity Searching. Journal of Chemical irmation and Computer Science 38 983-996. [Pg.742]

Thanks go to Dr. Michael McKee at Auburn University and the Alabama Research and Education Network, both of which allowed software to be tested on their computers. Thanks are also due the Nichols Research Corporation and Computer Sciences Corporation and particularly Scott von Laven and David Ivey for being so tolerant of employees engaged in such job-related extracurricular activities. [Pg.399]

Organic chemistry is a very visual science and computer modeling is making it even more so... [Pg.28]

Department of Electrical Engineering and Computer Science and Department of Physics Massachusetts Institute of Technology,... [Pg.35]

It must be pointed out that the heterofuUerenes discussed above are not available today, and may never be available owing to synthetic limitations or unexpected instability not predicted in the above-mentioned theoretical studies. In comparison to carbon bucky balls, the chemistry of heterofuUerenes might have more important implications. Development of molecular engines and computers, derivatization for drug delivery, and applications in material science might be new scientific areas involving these interesting molecules. [Pg.61]

See other pages where Science and Computational Sciences is mentioned: [Pg.5]    [Pg.5]    [Pg.22]    [Pg.105]    [Pg.212]    [Pg.283]    [Pg.217]    [Pg.293]    [Pg.9]    [Pg.82]    [Pg.68]    [Pg.90]    [Pg.581]    [Pg.4]    [Pg.656]    [Pg.522]    [Pg.524]    [Pg.736]    [Pg.742]    [Pg.742]    [Pg.231]    [Pg.1840]    [Pg.351]    [Pg.11]    [Pg.130]    [Pg.468]    [Pg.1444]    [Pg.5]    [Pg.310]   


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