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 mathematical truncation or some experimental results, often from acceptable models of atoms or related molecules, are used along with the underlying 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 CiteULike ... Search groups Sponsored link Sponsored link Sponsored link Info Library Messages Forum ... 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 cheminformatics chemogenomics 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 10 people and 6 groups BragilMassoud barry dimka ... LabCompMed 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. Projects Tagged ‘computational_chemistry’ - Ohloh computational_chemistry. Showing 1 Open Source Software project. Filtered by. computational_chemistry. 2. cclib. Primary Language Python. License GPL http://www.ohloh.net/tags/4625/computational_chemistry

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 27 May 08 Popular Tags java c++ web development ... tools Ohloh About FAQ Blog News ... Privacy New Projects MyXls OpenAstroMenace nPus openSteam ... I've been using Xfce for a while now, and it's become an excellent user-friendly desktop environm...

6. 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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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: DisplayAds("Right3"); 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 var gaJsHost = (("https:" == document.location.protocol) ? "https://ssl." : "http://www."); document.write(unescape("%3Cscript src='" + gaJsHost + "google-analytics.com/ga.js' type='text/javascript'%3E%3C/script%3E"));

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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

12. Computational_chemistry En Gennio Los mejores enlaces de computational_chemistry en Gennio. http://www.gennio.com/tags/computational_chemistry

document.body.style.width='100%'; var WidthAncho=document.body.clientWidth; document.body.style.width='994px'; ¿Qué es Gennio? Tags Web Usuarios ... Grupos var num_show_dl=7; var DDD=0; cerrar directlink añade ideas sobre el directlink Iniciar sesion Volver a: Borrar Dirección de correo electrónico Aceptar Añade la siguiente dirección a tu lector RSS preferido Tags Últimos Más populares Novedades ... Spot de Gennio Tus favoritos Utiliza Gennio para guardar y compartir tus enlaces favoritos y accede a ellos desde cualquier ordenador. descarga favoritos + info Tus grupos Crea grupos de usuarios para poder compartir información sobre los temas que más te interesen. crea un grupo + info computational_chemistry en Gennio Los mejores enlaces de guardados en Gennio. Gennes Guárdalo GOLD http://www.ccdc.cam.ac.uk/products/life_sciences/gold Pertenece a grupos A program for calculating the docking modes of small molecules into protein binding sites uigi['0']='ismael5'; ismael5 Ma-ES Tags: software protein simulation Preguntas y comentarios ... Recomendar Considerar Spam Procesando...

13. [gmx-users] Problem Building Gromacs On An IBM Power4 AIX 5.1L System Best regards, Angelo make1 Entering directory `/afs/ippgarching. mpg.de/home/a/arossi/computational_chemistry/gromacs-3.1.4/src gmake http://www.gromacs.org/pipermail/gmx-users/2002-October/002816.html

[gmx-users] Problem Building Gromacs on an IBM Power4 AIX 5.1L System Angelo R. Rossi rossi at watson.ibm.com Wed Oct 2 16:56:03 CEST 2002 Previous message: [gmx-users] alpha-helix peptides Next message: [gmx-users] Problem Building Gromacs on an IBM Power4 AIX 5.1L System Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] Hello: I am getting the errors shown below when I type either make or gmake for Gromacs on an IBM Power4 system running AIX 5.1L after configuring successfully. I am trying to build the MPI version. I first built fftw ok which required a configure. This means to me that AIX should then work ok on Gromacs. If the configure worked for fftw, it should work for Gromacs. The configure for Gromacs ended successfully and gave me a makfile which I include here: (See attached file: Makefile) I appreciate any help you can give me to get this resolved. Best regards, Angelo make[1]: Entering directory `/afs/ipp-garching.mpg.de/home/a/arossi/Computational_Chemistry/gromacs-3.1.4/src' gmake all-recursive gmake[2]: Entering directory `/afs/ipp-garching.mpg.de/home/a/arossi/Computational_Chemistry/gromacs-3.1.4/src'

14. ÀíÂÛ-¼ÆË㻯ѧÖеÄÊýѧÄÑÌâMathematical_Challenges_from_Th Translate this page petrochinaxj, 2008-03-18 1704. - 1 E P Sq Mathematical_Challenges_from_Theoretical-computational_chemistry @VY% % ?*yB (a8 http://www.agpr.net/bbs/simple/index.php?t205834.html

15. 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;

16. Discover The Wisdom Of Mankind On Computational Chemistry Discover the wisdom of mankind on Computational chemistry at BlinkBits. http://www.blinkbits.com/blinks/computational_chemistry

17. 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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May 28, 2008 computational chemistry Web Users Web Publishers About Help Path: Home science chemistry chemistry-terms ... inorganic-compounds computational chemistry Page Tools Clustered InsideWeb Language Contextual Path (URL): http://www.linkedwords.com/science/chemistry/chemistry-terms/inorganic-chemistry-terms/inorganic-compounds/computational_chemistry.php Keyword LookUp: all keyword pages categories linked keyword pages only Choose Category Arts Brands Business Computers Games Health Home Local News / Media Recreation Reference Science Shopping Society Sports More Search Options: Search within this category only Search the web... Main Categories Arts Brands Business Computers ... Sports Page Tools: (RSS, Email, Print, etc..) Generate RSS Email to Friend / Colleague Printer Friendly Format Add to Favorites ... Make Home Page Change Language Default French German Spanish ... Help Us Translate Archives: Home July August September ... April computational chemistry This page contains listings contextually, grammatically and meaningfully related to the keyword/phrase '... computational chemistry ...'. If you have text in any page containing the keyword/phrase '...computational chemistry...'

19. 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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Home Contact Capabilities Chemistry ... People Cheminformatics Capabilities Library design Lead optimization Virtual screening Ligand profiling In conjunction with its chemistry service, Idealp-Pharma delivers state-of-the-art, computer-assisted techniques to assist hit or lead identification, optimization and profiling. Idealp-Pharma offers a comprehensive range of pertinent commercial software, combined with novel, proprietary cheminformatics approaches developed in-house. Library design Lead optimization Virtual screening Ligand profiling ... www.comete.com

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