Computational science

Herman G.T. Image reconstruction from projections.. Computer Science and Applied Mathematics, New York Academic, 1980... [Pg.220]

Deuflhard P, Hermans J, Leimkuhler B, Mark A E, Reich S and Skeel R D (ed) 1998 Computational Molecular Dynamics Challenges, Methods, Ideas vol 4 Lecture Notes in Computational Science and Engineering (Berlin Springer)... [Pg.2281]

Leech, J., Prins, J., Hermans, J. SMD Visual steering of molecular dynamics for protein design. IEEE Computational Science Engineering 3(4) (1996) 38-45... [Pg.147]

G. Ramachandran and T. Schlick. Beyond optimization Simulating the dynamics of supercoiled DNA by a macroscopic model. In P. M. Pardalos, D. Shal-loway, and G. Xue, editors. Global Minimization of Nonconvex Energy Functions Molecular Conformation and Protein Folding, volume 23 of DIM ACS Series in Discrete Mathematics and Theoretical Computer Science, pages 215-231, Providence, Rhode Island, 1996. American Mathematical Society. [Pg.259]

Institute of Applied Mathematics and Department of Computer Science, University of British Columbia, Vancouver, B.C., Canada V6T 1Z4 (ascherfflcs.ubc.ca)... [Pg.281]

Beckman Institute and Department of Computer Science University of Illinois at Urbana Champaign... [Pg.318]

Dept, of Computer Science, Duke University, Durham, NC USA... [Pg.459]

C. G. Lambert, Multipole-based Algorithms in Molecular Biophysics and Non-parametric Statistics, Ph.D. Dissertation, Duke University Department of Computer Science, 1997. [Pg.471]

Y. Hwang, R. Das, F. H. Saltz, M. Hadoscek and B. R. Brooks, Parallelizing molecular dynamics programs for distributed-memory machines , IEEE Computational Science and Engineering, Vol 2, no 2, 18-29, 1995. [Pg.493]

Since then, the application of methods of computer science, or informatics as it is called in many languages, to the solution of chemical problems has ventured into many more areas of chemistry. So broad are the applications of informatics, and its foundation, mathematics, in chemistry that no longer can any single conference cover the entire field. [Pg.4]

Graphs are used in mathematics to describe a variety of problems and situations [.37. The methods of graph theoi y analyze graphs and the problems modeled by them, The transfer of models and abstractions from other sciences (computer science, chemistry, physics, economics, sociology, etc.) to graph theory makes it possible to process them mathematically because of the easily understandable basics of graph theory. [Pg.32]

Hash coding is an established method in computer science, e.g., in registration procedures [94, 95. In chemoinformatics the structure input occurs as a sequence of characters (names) or numbers (which may also be obtained, e.g., from a connection table (see Section 2.4) by conversion of a structure drawing). Both names and numbers may be quite large and may not be usable as an address... [Pg.72]

Weka Machiiie Learning Software in Java) Department of Computer Science, University of Waikato http flw vw.cs.waikato.ac.nzf-mllwekafituiex.html > SNNS Stuttgart Neural Network Simulator) Wilhelm-Schickard-lnstitut fur Informatik, University of Tubingen hUp //wttW-ra.informatik.uni-tuehingen.de/... [Pg.483]

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]

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