1. Computational Chemistry - Wikipedia, The Free Encyclopedia Retrieved from http//en.wikipedia.org/wiki/computational_chemistry . Categories Computational chemistry Theoretical chemistry Computational science http://en.wikipedia.org/wiki/Computational_chemistry

Computational chemistry From Wikipedia, the free encyclopedia Jump to: navigation search Computational chemistry is a branch of chemistry that uses computers to assist in solving chemical problems. It uses the results of theoretical chemistry , incorporated into efficient computer programs , to calculate the structures and properties of molecules and solids. While its results normally complement the information obtained by chemical experiments , it can in some cases predict hitherto unobserved chemical phenomena . It is widely used in the design of new drugs and materials. Examples of such properties are structure (i.e. the expected positions of the constituent atoms), absolute and relative (interaction) energies electronic charge distributions dipoles and higher multipole moments vibrational frequencies reactivity or other spectroscopic quantities, and cross sections for collision with other particles. The methods employed cover both static and dynamic situations. In all cases the computer time increases rapidly with the size of the system being studied. That system can be a single molecule, a group of molecules or a solid. The methods are thus based on theories which range from highly accurate, but are suitable only for small systems, to very approximate, but suitable for very large systems. The accurate methods used are called ab initio methods, as they are based entirely on theory from first principles. The less accurate methods are called empirical or semi-empirical because some experimental results, often from atoms or related molecules, are used along with the theory.

2. Computational_chemistry - SWiK Move computational_chemistry? Moving this page will change its URL and content tagged computational_chemistry will not appear on the new page. http://swik.net/computational_chemistry

SWiK login / register changes) Your tags: or Cancel New Page Wiki RSS Feed Blog Bookmarks Enter RSS URL to Syndicate here: (Feed found, click Add Page to syndicate.) Error finding feed, please try again A Blog Page allows you to add entries, for news or other time sensitive postings A Bookmarks page is a really simple list of links - ordered by date. Enter a title for this page this list of links the feed this blog Formatting help Login required to save to your tagged pages.) Add to your tagged pages? Enter space separated tags: (or Cancel var g_swipEditType = 'wiki'; var g_swipChangeType = 'wiki'; Wiki Page Open Source Project Finding project information from the web - complete. Preview Formatting Preview your edits: Make further edits (or Cancel Homepage Author License Login required to save to your tagged pages.)

3. CiteULike: Group: Molecular-Modelling - With Tag Computational_chemistry [2 Arti posted to drug_design computational_chemistry chemogenomics posted to molecular_modelling computational_chemistry by joergkurtwegner to the group http://www.citeulike.org/group/1490/tag/computational_chemistry

Register Log in FAQ Sponsored link CiteULike News CiteGeist Discussion Journals Browse current issues Groups Search groups Info Library Messages ... Export Group: Molecular-Modelling - with tag computational_chemistry [2 articles] Recent papers posted by members of the Molecular-Modelling group with tag computational_chemistry Chemogenomics: structuring the drug discovery process to gene families. Drug Discov Today , Vol. 11, No. 19-20. (October 2006), pp. 880-888. by CJ Harris , AP Stevens posted to chemogenomics cheminformatics by joergkurtwegner to the group Molecular-Modelling on 2006-09-29 20:21:16 as along with 2 groups Drug-Design Cheminformatics Can Conformational Change Be Described by Only a Few Normal Modes? Biophys. J. , Vol. 90, No. 5. (1 March 2006), pp. 1583-1593. by Paula Petrone , Vijay S Pande posted to by joergkurtwegner to the group Molecular-Modelling on 2006-08-20 22:38:12 as along with 11 people and 6 groups LamBras choonpeng daevans ... Bioinformatics Note: You may cite this page as: http://www.citeulike.org/group/1490/tag/computational_chemistry RIS BibTeX RSS Related Tags Tags related to: computational_chemistry Filter: cheminformatics chemogenomics CiteULike organises scholarly (or academic) papers or literature and provides bibliographic (which means it makes bibliographies) for universities and higher education establishments. It helps undergraduates and postgraduates. People studying for PhDs or in postdoctoral (postdoc) positions. The service is similar in scope to EndNote or RefWorks or any other reference manager like BibTeX, but it is a social bookmarking service for scientists and humanities researchers.

4. Computational Chemistry/Continuum Solvation Models - Wikibooks, Collection Of Op Previous chapter computational_chemistry/Drug_Design Next Chapter - computational_chemistry/At the edge of Biology, Genomics and Proteomics http://en.wikibooks.org/wiki/Computational_chemistry/Continuum_solvation_models

Computational chemistry/Continuum solvation models From Wikibooks, the open-content textbooks collection Computational chemistry Jump to: navigation search Previous chapter - Contents Introduction to Continuum Solvation Models Continuum plus Quantum Mechanics The Dielectric Constant Citations for Dielectric Constant Sources ... edit Introduction to Continuum Solvation Models There are ways of dealing with the solvent medium problem, none of them fully satisfactory but some of them very good for dilute solutions. Read the electrochemistry and ionic atmosphere sections of Atkins' Physical Chemistry for a detailed discussion of some of the issues. edit Continuum plus Quantum Mechanics Our method of choice will abandon a description of the solvent as discrete molecules but will replace it by a continuous dielectric. This is like a jelly which can be electrostatically strained by non zero potentials which both screen and interact with the quantum part of the system. edit The Dielectric Constant The dielectric constant, a dimensionless number which is a ratio of electrical permittivities against the permittivity of free space determines the chemical characteristics of the solvent. Large numbers are polar solvents. Small numbers

5. Andrewsun's Bookmarks About Computational_chemistry Home / people / andrewsun / links / computational_chemistry by andrewsun 200605-07 1300 articles · computational_chemistry · chemistry http://www.simpy.com/user/andrewsun/tag/computational_chemistry

@import url(/css/terra-cota.css); links people groups tags links tags groups watchlists notes login sign up now! help blog simpy google_kw_ignore=" articles chemistry computational_chemistry"; Home people andrewsun links ... Andrew Sun , member since Sun May 07 03:39:01 EDT 2006 364 Visible Links (364 total), 0 Public Groups 20+ Top Tags Blog: http://af2006.x25.51web.cn/andrewsun/blognblah/ Search Everyone: Show all 1 - 1 of 1 Watch andrewsun Introduction to Computational Chemistry by andrewsun articles chemistry http://www.ccl.net/cca/documents/dyoung/topics-orig/compchem.html cached mail it history 1 - 1 of 1 Related Tags - exclude ~ optional + require articles chemistry Add Dates Wed Jun 06 00:00:00 EDT 2007 Fri May 18 00:00:00 EDT 2007 Mon May 07 00:00:00 EDT 2007 Sun May 06 00:00:00 EDT 2007 ... Contact Note: If you can read this text, it means that you are not experiencing Simpy at its best. Simpy makes heavy use of Extensible Hypertext Markup Language (XHTML) and Cascading Style Sheets (CSS), which means that a modern, standards-compliant browser is needed for using Simpy. Please see how to get a better browser

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Root Classifieds Labs Register Login ... Register Jump to tag: Filtered by [1 total ] cclib Primary Language: Python Licensed as: GNU General Public License 2.0 cclib is an open source library, written in Python, for parsing and interpreting the results of computational chemistry packages. The goals of cclib are: * to facilitate the implementation of algorithms that are not specific to a particular [More] computational chemistry package * to provide a simple and standard interface to the results of computational chemistry calculations, particularly those results that are useful for algorithms or visualisation * to maximise interoperability with other open source computational chemistry and cheminformatic software libraries [Less] Metrics updated about 11 hours ago Popular Tags java c++ web development ... tools Ohloh About FAQ Blog News ... Privacy New Projects emfatic OpenResty Incredibly Versatile Distributed FS IDMS DBMA ... As a web developer, I am developing XHTML 1.1 pages and moving towards other standards such as SV...

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8. Defintion Of Computational_chemistry - Chemistry Dictionary Chemistry definition and meaning of computational_chemistry. computational_chemistry explained by Chemicool. http://www.chemicool.com/definition/computational_chemistry.html

Periodic Table Forum Chemistry Dictionary Chemistry Tools ... Link to Us Search by name or symbol: Definition of Computational chemistry Computational chemistry is a discipline using mathematical methods for the calculation of molecular properties or for the simulation of molecular behaviour. About Contact Privacy Biology ... Equations

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Index of /Services/ftp/software/Quantum/docs/Molecular_Simulation/computational_chemistry Name Last modified Size Description ... Tutorials/ 29-Nov-2000 09:28 - URL 29-Nov-2000 09:27 58 Apache Server at www.es.embnet.org Port 80

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Fachbereich Chemie AG Hartung Aktuell Forschung Lehre Mitarbeiter ... Forschung Verantwortlich: Prof. Dr. J. Hartung / Dr. U. Bergsträßer

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13. Computational Chemistry - Indopedia, The Indological Knowledgebase Retrieved from http//www.indopedia.org/computational_chemistry.html . This page has been accessed 684 times. This page was last modified 1631, http://www.indopedia.org/Computational_chemistry.html

Indopedia Main Page FORUM Help ... Log in The Indology CMS In other languages: Deutsch Categories Computational chemistry Computer science ... Wikipedia Article Computational chemistry ज्ञानकोश: - The Indological Knowledgebase Computational chemistry is the branch of theoretical chemistry whose major goals are to create efficient computer programs that calculate the properties of molecules (such as total energy, dipole moment, vibrational frequencies) and to apply these programs to concrete chemical objects. It is also sometimes used to cover the areas of overlap between computer science and chemistry. In theoretical chemistry chemists and physicists together develop algorithms and computer programs to allow precise predictions of atomic and molecular properties and/or reaction paths for chemical reactions. Computational chemists in contrast mostly "simply" use existing computer programs and methodologies and apply these to specific chemical questions. There are two different approaches in this: computational studies can be carried out in order to find a starting point for a laboratory synthesis;

14. Computational Chemistry Software LSMS, calculates the electronic structure of large systems within the local density approximation using the locally selfconsistent multiple scattering http://www.psc.edu/general/software/categories/computational_chemistry.html

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17. Computational Chemistry - Wikipedia Computational chemistry. Computational chemistry is the application of computation to the solution of problems in chemistry. This includes finding solutions http://wikipedia.inetbridge.net/co/Computational_chemistry.html

Wikipedia Wiki Content Computational chemistry [Your user agent does not support frames or is currently configured not to display frames. However, you may visit the related document. Computational chemistry is the application of computation to the solution of problems in chemistry . This includes finding solutions to the Schrödinger equation , which determines stable configurations of atomic particles and therefore what molecules are physically realizable. Another instance would be molecular dynamics , which models the motions of molecules in response to the various forces acting upon them: electrostatic attraction and repulsion, etc. The equations used to determine the stability of a proposed molecular structure analyse the interactive forces between every atom in the molecule. Thus, as the number of atoms in the molecule increases, the number of equations that must be solved goes up exponentially. With so many calculations to be performed, the realistic use of this approach in chemistry requires vast amounts of computing power, and supercomputers and distributed computing are used. Another way of simplifying the (still complex) calculation is

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19. [gmx-users] Problem Building Gromacs On An IBM Power4 AIX 5.1L System gmake3 *** 3dview.lo Error 1 gmake3 Leaving directory `/afs/ippgarching.mpg.de/home/a/arossi/computational_chemistry/gromacs-3.1.4/src/ http://www.gromacs.org/pipermail/gmx-users/2002-October/002817.html

[gmx-users] Problem Building Gromacs on an IBM Power4 AIX 5.1L System David van der Spoel spoel at xray.bmc.uu.se Wed Oct 2 17:02:01 CEST 2002 Previous message: [gmx-users] Problem Building Gromacs on an IBM Power4 AIX 5.1L System Next message: [gmx-users] (no subject) Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] > "/usr/include/unistd.h", line 713.25: 1506-343 (S) Redeclaration of > "/usr/include/unistd.h". > "/usr/include/unistd.h", line 713.25: 1506-377 (I) The type "long long" of > parameter 3 differs from the previous type "long". It seems there is something related to large file support. Maybe you can try to turn it off for now. disable-largefile Groeten, David. Dr. David van der Spoel, Biomedical center, Dept. of Biochemistry Husargatan 3, Box 576, 75123 Uppsala, Sweden phone: 46 18 471 4205 fax: 46 18 511 755 spoel at xray.bmc.uu.se spoel at gromacs.org http://zorn.bmc.uu.se/~spoel Previous message: [gmx-users] Problem Building Gromacs on an IBM Power4 AIX 5.1L System Next message: [gmx-users] (no subject) Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] ... More information about the gmx-users mailing list

20. Research Compendium Biotechnology, Bioengineering And Biomedical Search Table of Contents. List of Researcher using computational_chemistry methodology. Displaying 1 Researcher. Found 1 Researcher out of 298 in the http://gsapply.uml.edu/biocompen/method/tableviewP.lasso?-database=bioCompen.FP3

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