21. Computational Chemistry - FRI_Lab available on the web page for this stream. Sream wiki. Computer cluster status. Retrieved from http//fri.selfip.org/index.php/computational_chemistry http://fri.selfip.org/index.php/Computational_Chemistry

var skin = "monobook"; var stylepath = "/skins"; var wgArticlePath = "/index.php/$1"; var wgScriptPath = ""; var wgServer = "http://fri.selfip.org"; var wgCanonicalNamespace = ""; var wgNamespaceNumber = 0; var wgPageName = "Computational_Chemistry"; var wgTitle = "Computational Chemistry"; var wgArticleId = 1700; var wgIsArticle = true; var wgUserName = null; var wgUserLanguage = "en"; var wgContentLanguage = "en"; Computational Chemistry From FRI_Lab Jump to: navigation search Contacts for the Computational Nanoparticle Research Stream Leader: Prof. Henkelman TA: Daniel Sheppard RA: Wenjie Tang Mentor: Nathan Froemming Mentor: Travis Powell edit Computational Resources Details and discussions about the computational chemistry of nanoparticles is available on the web page for this stream Sream wiki Computer cluster status Retrieved from " http://fri.selfip.org/index.php/Computational_Chemistry Views Article Discussion Edit History Personal tools Log in / create account Navigation Main Page Community portal Current events Recent changes ... Donations Search Toolbox What links here Related changes Upload file Special pages ... Permanent link This page was last modified 19:17, 2 January 2008.

22. Prof. Dr. G. Bringmann (LS I): Computational Chemistry http//wwworganik.chemie.uni-wuerzburg.de/lehrstuehlearbeitskreise/bringmann/ fields_of_research/computational_chemistry/, 10.03.2008. http://www-organik.chemie.uni-wuerzburg.de/lehrstuehlearbeitskreise/bringmann/fi

Computational Methods in Natural Products Chemistry Download pdf-file 1. Key Words: Use of force field, semiempirical, density functional, and ab-initio methods for the computational calculation of structures, dynamics, and chemical reactivities of molecules; computational correlation of biological activities with molecular structures (SAR) (see ' Naphthylisoquinoline Alkaloids ', see also www.sfb630.de ), prediction of NMR shifts; simulation of IR, Raman, and UV spectra; quantum chemical calculations of circular dichroism (CD) spectra for the assignment of the absolute configuration of novel-type compounds with stereogenic centers, or with elements of axial, planar, or helical chirality, or combinations thereof (see also ' Naphthylisoquinoline Alkaloids Anthraquinones and Knipholones Marine Natural Products The TaClo Concept ... The Lactone Concept ', and ' Natural Product Synthesis '); combination of LC-CD coupling with quantum chemical CD calculations for the online elucidation of the absolute stereostructures of chiral compounds, directly from the peak in the chromatogram (see also ' Natural Product Analysis '); intense collaboration between experimentally and theoretically working researchers within the group, and numerous collaborations with external scientists from organic, inorganic, and physical chemistry, natural product chemistry, pharmacy, pharmaceutical biology, plant biochemistry, marine research, and microbiology.

23. The Error Page http//en.wikipedia.org/wiki/computational_chemistry Talk Page http//en.wikipedia.org/wiki/Talkcomputational_chemistry I really do not have time to http://www.ccl.net/cgi-bin/ccl/message-new?2006 01 15 003 raw

24. Computational Chemistry - Wiktionary Retrieved from http//en.wiktionary.org/wiki/computational_chemistry . Categories English nouns Mathematics Chemistry http://en.wiktionary.org/wiki/computational_chemistry

computational chemistry Definitions from Wiktionary, a free dictionary Jump to: navigation search edit English edit Noun Wikipedia has an article on: Computational chemistry Wikipedia Singular computational chemistry Plural uncountable computational chemistry uncountable mathematics chemistry The use of computation to predict the structure properties and reactions of molecules Retrieved from " http://en.wiktionary.org/wiki/computational_chemistry Categories English nouns Mathematics ... Chemistry Views Entry Discussion Edit History Personal tools Log in / create account Navigation Main Page Community portal Requested entries Recent changes ... Contact us Search Toolbox What links here Related changes Upload file Special pages ... Permanent link This page was last modified 15:32, 29 April 2007. Content is available under GNU Free Documentation License About Wiktionary

25. Computational Chemistry - BlueObelisk Jorgensen; J. Chem. Inf. Model.; 2006; 46(3) pp 937 937;. Retrieved from http//blueobelisk.sourceforge.net/wiki/computational_chemistry http://blueobelisk.sourceforge.net/wiki/Computational_Chemistry

var skin = 'monobook';var stylepath = '/wiki/skins'; Computational Chemistry From BlueObelisk Jump to: navigation search edit External links CCL.net Computational chemistry (Wikipedia) edit Data sets (Open Data) QSAR and QSPR Open Data sets - cheminformatics.org QSAR and QSPR Open Data sets - from qsarworld QSAR and QSPR Open Data sets - from uci.edu QSAR and QSPR Open Data sets - from nodak.edu QSAR and QSPR Open Data sets - from unimib.it QSAR and QSPR Open Data sets - from the European Union (ECB) jrc.it edit Concepts for Open Data in QSAR and QSPR research Open Data in QSAR research - QSAR/QSPR and Proprietary Data; William L. Jorgensen; J. Chem. Inf. Model.; 2006; 46(3) pp 937 - 937; Retrieved from " http://blueobelisk.sourceforge.net/wiki/Computational_Chemistry Views Article Discussion Edit History Personal tools Log in / create account Navigation Main Page Mailing List Activites Current events ... Recent changes Search Toolbox What links here Related changes Upload file Special pages ... Permanent link This page was last modified 09:23, 10 October 2007. This page has been accessed 187 times.

26. Computational Chemistry Retrieved from http//en.wikipedia.org/wiki/computational_chemistry . This reference article is mainly selected from the English Wikipedia with only minor http://articles.industrialsoft.org/wcd/wp/c/Computational_chemistry.htm

27. Computational Chemistry - ACEnet Wiki Retrieved from http//wiki.acenet.ca/index.php/computational_chemistry . Categories ACEnet Institutes ICC. Views. Article; Discussion; Edit; History http://wiki.ace-net.ca/index.php/Computational_Chemistry

Computational Chemistry From ACEnet Wiki Jump to: navigation search Contents ICC Vision statement Current activities Membership ICC ICC stands for Institute for Computational Chemistry Vision statement Click the following for a working document on the vision of ICC. Current activities Membership See the following page for links to Want to be listed here? Just put the following line in your user page. [[Category:ICC]] Retrieved from " http://wiki.ace-net.ca/index.php/Computational_Chemistry Categories ACEnet Institutes ICC Views Page Discussion View source History Personal tools Log in / create account Navigation Main Page Community portal Current events Recent changes ... Donations Search Toolbox What links here Related changes Upload file Special pages ... Permanent link This page was last modified 17:19, 7 September 2007. This page has been accessed 633 times. About ACEnet Wiki

28. Category:Computational Chemistry - Wikiversity Retrieved from http//en.wikiversity.org/wiki/Categorycomputational_chemistry . Category Chemistry. Views. Category; Discussion; Edit this page; History http://en.wikiversity.org/wiki/Category:Computational_chemistry

Category:Computational chemistry From Wikiversity Jump to: navigation search Pages in category "Computational chemistry" The following 12 pages are in this category, out of 12 total. A Atomic orbitals to molecular orbitals C Computerising H¼ckel calculations E Empirical MO methods F Fundamentals of Computational Chemistry H Hamiltonian operator H¼ckel annotated results for ethene H¼ckel method Q Qualitative MO theory Quantitative MO theory S Sigma - pi separability T Template:Computational Chemistry a Introduction to approximate quantum chemistry Retrieved from " http://en.wikiversity.org/wiki/Category:Computational_chemistry Category Chemistry Views Category Discussion Edit this page History Personal tools Log in / create account Navigation Main Page Browse Recent changes Random topic ... Donate community Portal Colloquium News Search Toolbox What links here Related changes Upload file Special pages ... Permanent link This page was last modified 01:00, 10 May 2007. All text is available under the terms of the GNU Free Documentation License (see for details). Wikiversity is a trademark of the Wikimedia Foundation, Inc.

29. Category:Computational Chemistry - OLSUG Wiki FeaturesWishList. Retrieved from http//www.olsug.org/wiki/index.php? title=Categorycomputational_chemistry . Views. Category; Discussion; Edit; History http://www.olsug.org/wiki/index.php?title=Category:Computational_chemistry

30. CategoryComputational Chemistry - HSU Expertise Directory Retrieved from http//experts.humboldt.edu/~experts/index. php/Categorycomputational_chemistry . Categories Chemistry Computing and information systems http://experts.humboldt.edu/~experts/index.php/Category:Computational_chemistry

Category:Computational chemistry From HSU Expertise Directory Jump to: navigation search Articles in category "Computational chemistry" There is one article in this category. Z Robert Zoellner Retrieved from " http://experts.humboldt.edu/~experts/index.php/Category:Computational_chemistry Categories Chemistry Computing and information systems Views Category Discussion Edit History Personal tools Log in / create account Navigation Experts mainpage HSU homepage Recent changes Random page ... Help browse experts by Alma Mater Academic programs Curriculum topic Publications ... List all experts Search Toolbox What links here Related changes Upload file Special pages ... Permanent link This page was last modified 20:02, 30 May 2007. This page has been accessed 84 times. About HSU Expertise Directory Humboldt State University does not verify or vouch for any of the claims on these pages.

31. CategoryComputational Chemistry - ChemSemWiki Retrieved from http//www.ch.ic.ac.uk/wiki2/index. php/Categorycomputational_chemistry . Category Chemistry. Views. Category; Discussion; Edit; History http://www.ch.ic.ac.uk/wiki2/index.php/Category:Computational_chemistry

var categoryTreeCollapseMsg = "collapse"; var categoryTreeExpandMsg = "expand"; var categoryTreeLoadMsg = "load"; var categoryTreeLoadingMsg = "loading"; var categoryTreeNothingFoundMsg = "nothing found"; var categoryTreeNoSubcategoriesMsg = "no subcategories"; var categoryTreeNoPagesMsg = "no pages or subcategories"; Category:Computational chemistry From ChemSemWiki Jump to: navigation search Computational Chemistry Subcategories There is one subcategory to this category. M Molecular modelling Retrieved from " http://www.ch.ic.ac.uk/wiki2/index.php/Category:Computational_chemistry Category Chemistry Views Category Discussion View source History Personal tools Log in / create account Navigation Main Page Community portal Current events Recent changes ... Donations Search Toolbox What links here Related changes Upload file Special pages ... Permanent link This page was last modified 09:35, 6 March 2007. This page has been accessed 751 times. About ChemSemWiki

32. In Our Research Group, We Are Interested In Two Main Areas Of In our research group, we are interested in two main areas of computational chemistry. (i) Valence bond theory (VB theory) to aid the understanding of the http://www.chemie.uni-muenchen.de/ac/klapoetke/content/klapoetke/research/comput

In our research group, we are interested in two main areas of computational chemistry: (i) Valence bond theory (VB theory) to aid the understanding of the structure and bonding of small, simple non-metal molecules (ii) Molecular orbital theory (MO theory) to predict and rationalize the structure and bonding of molecules, as well as to predict the stability of high energy density materials (HEDMs). There has been a resurgence of interest in the use of valence bond (VB) methods to study the electronic structure of molecules. With regard to the provision of primitive patterns of understanding of electronic structure , VB theory, with localized or two-center bonds in the VB structures for triatomic or larger systems, has many conceptual advantages over qualitative molecular orbital (MO) theory, which uses delocalized bonds via multicenter MOs. In our research group, we give attention primarily to one type of qualitative VB theory, namely the increased-valence theory, with application to a variety of azid- nitro- and fluorine -containing molecules.

33. Evotec / Our Platform / Medicinal Chemistry / Computational Chemistry Evotec is a premier provider of medicinal chemistry services including structural biology, target class expertise, hit to lead and lead optimisation, http://www.evotec.com/en/our_platform/computational_chemistry.aspx

@import url(../css/standard_template.css); Renovis Merger Senior Management Supervisory Board Evotec Worldwide ... Graduate Recruitment Computational Chemistry Cheminformatics Ligand-based Design Structure-based Drug Design Analog-by-catalog Virtual Screening QSAR Modeling Computational chemists work closely with our medicinal chemists, applying ligand and structure-based methods, ensuring the effective design of new analogs based on existing or alternative scaffolds. Working with the best available commercial and in-house developed software tools, rational design is applied for each project and used in our hypothesis-driven, multiparameter optimization process. Docking studies and pharmacophore searches can be used as part of the virtual screening process to identify potential new lead molecules and scaffold-hop to new compound classes. A range of pharmacophore tools are utilized to overlay ligands and understand SAR. Fragment-based Drug Discovery Compound Libraries Medicinal Chemistry Structural Biology ... RSS

34. PSSC Labs - Computational Chemistry Computational Chemistry. Computational Chemistry is the branch of chemistry defined as computerassisted simulation of molecular systems. http://www.pssclabs.com/industries/computational_chemistry.asp

35. Computational Chemistry - Www.biofocus.com Providing a wide range of molecular informatics services. The mission of our computational services is to facilitate and advance drug discovery projects at http://www.biofocus.com/Computational_chemistry

search Target discovery Hit finding biology Hit finding libraries Hit-to-lead/Lead optimization ... Galapagos Home Mailing list Providing a wide range of molecular informatics services. The mission of our computational services is to facilitate and advance drug discovery projects at any stage. This involves in silico techniques to enhance potency, selectivity and pharmacokinetic characteristics of individual molecules and libraries of molecules. We offer world-class informatics, molecular modeling and QSAR expertise and have an experienced multidisciplinary team that offers unrivalled: Small molecule and macro-molecular modeling, including homology modeling Virtual docking and ligand-based virtual screening Bioinformatics and chemoinformatics compound selection techniques QSAR analysis Benefits We can deliver customized services ranging from focused in silico projects that link directly into an existing research program through to broad collaborations involving BioFocus DPI’s medicinal chemistry and biology services. BioFocus DPI’s proprietary innovative technologies provide clear advantages over the competition: Predictive chemogenomic technologies enable drug recognition characteristics of therapeutically important protein families, such as kinases, GPCRs and ion channels, even when 3D protein structure or activity data is unavailable.

36. Computational Chemistry Domain References On Wikipedia computational_chemistry Computational chemistry is a branch of chemistry that uses computers to assist in solving chemical problems. http://www.domaintools.com/en/Computational_chemistry

Domain Tools Welcome Guest! Login/Join Whois Domain Suggestions For Sale ... Domain Parking Beta Cheap Domain Name Registration Bulk Check Domain Typo Generator more Power Tools: Reverse IP Domain History Mark Alert Name Server Spy ... Registrant Alert new Javascript must be turned on to use the full features of this site. Sponsored Ads google_ad_client = "pub-1786816058072790"; google_ad_channel = "2878036036"; // topbar google_ad_width = 468; google_ad_height = 60; google_ad_format = "468x60_as"; google_ad_type = "text_image"; google_color_border = "FFFFFF"; google_color_bg = "FFFFFF"; google_color_link = "0000FF"; google_color_text = "333333"; google_color_url = "0000FF"; Enter your search terms Submit search form DomainTools Blog: The Domain Game Posted 7 days ago - 16 comments Main Content Language: EN DE FR ES IT JA NL PL PT RU SV ZH Domains: Computational chemistry references on wikipedia 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.

37. CiteULike: Can Conformational Change Be Described By Only A Few Normal Modes? 2006 adme ann bioinformatics cheminformatics chemogenomics clique_detection collaboration computational_chemistry data_mining drug_design http://212.69.38.158/group/1490/article/500485

Register Log in FAQ CiteULike ... Search groups Sponsored link Sponsored link Sponsored link CiteULike is a free online bibliography manager. Register and you can start organising your references online. Info Library Messages Forum ... Export Can Conformational Change Be Described by Only a Few Normal Modes? by: Paula Petrone , Vijay S Pande Biophys. J. , Vol. 90, No. 5. (1 March 2006), pp. 1583-1593. Plain ACS - American Chemical Society APA - American Psychological Association CBE - Council of Biology Editors Chicago Elsevier Harvard IEEE JAMA - Journal of American Medical Association MLA - Modern Language Association Nature Oxford Science Turabian Vancouver View FullText article DOI HighWire Pubmed Hubmed Reviews [Write a review of this article] There are no reviews of this article Find related articles from these CiteULike users BragilMassoud barry dimka aqeel ... LamBras Find related articles with these CiteULike tags activation allosteric computation conformational-change ... structure Abstract BibTeX record RIS record RIS BibTeX Group Tags All tags in the group Molecular-Modelling Filter: adme ann bioinformatics cheminformatics ... virology clexpand_to_cookie("pdf"); clexpand_to_cookie("priority"); clexpand_to_cookie("privacy"); clexpand_to_cookie("privacy"); clexpand_to_cookie("vnotes"); clexpand_to_cookie("notes"); clexpand_to_cookie("posters"); clexpand_to_cookie("notes"); clexpand_to_cookie("tags"); clexpand_to_cookie("abstract"); clexpand_to_cookie("bibtex"); clexpand_to_cookie("ris");

38. Computational Chemistry Services DSB Scientific provides computer simulation and computational chemistry research and development services. http://www.dsbscience.com/computational_chemistry.php

DSB Scientific Computational Chemistry Services Services Products Resources Computational Chemistry Categories Computational Chemistry Services Overview Kinetics/Dynamics Modeling Organic Reaction Modeling Phase Equilibria ... Detonation Modeling Computational Chemistry Services Overview DSB Scientific is currently running a number of computational chemistry packages on an AMD Athlon64 based parallel system. System nodes run the Linux Operating System. One serial node is available that can be booted to Windows 2000 for MS Windows specific applications. All computational chemistry projects performed by DSB Scientific are conducted under "Non-Disclosure" rules. This means we will not discuss any aspect of your project with any other client or researcher without your explicit permission. Fees: Simulation set-up, data interpretation and report generation billing starts at $200 per hour + $2 per CPU-hour for smaller projects (less than 80 hours human labor). Rates are discounted for longer term projects. Custom code development is billed at $75 per hour ( Click here for more information regarding DSB programming services Contact DSB Scientific about installing and running your simulation packages for you.

39. The Book Of THoTH (Leaves Of Wisdom) - CategoryComputational Computational chemistry. Retrieved from http//www.bookof-thoth.com/thebook/index. php/Categorycomputational_chemistry http://www.book-of-thoth.com/thebook/index.php/Category:Computational_chemistry

Home Forums Leaves of Wisdom Daily News Welcome to "The Leaves Of Wisdom" Category:Computational chemistry From The Book of THoTH (Leaves of Wisdom) Articles in category "Computational chemistry" There is 1 article in this category. Computational chemistry Retrieved from " http://book-of-thoth.com/thebook/index.php/Category:Computational_chemistry Views Special Page Personal tools Create an account or log in Navigation Main Page Quick Index What Is This? We Need You ... Fun Page Search Toolbox What links here Related changes Upload file Special pages ... Printable version This page was last modified 20:58, 4 June 2006. This page has been accessed 87 times. Content is available under GNU Free Documentation License 1.2 About The Book of THoTH (Leaves of Wisdom)

40. Category:Computational Chemistry - Plastics Wiki Retrieved from http//plastics.inwiki.org/Categorycomputational_chemistry . Category Chemistry. Views. Category; Discussion; Edit; History http://plastics.inwiki.org/Category:Computational_chemistry

var skin = "monobook"; var stylepath = "/skins"; var wgArticlePath = "/$1"; var wgScriptPath = ""; var wgServer = "http://plastics.inwiki.org"; var wgCanonicalNamespace = "Category"; var wgNamespaceNumber = 14; var wgPageName = "Category:Computational_chemistry"; var wgTitle = "Computational chemistry"; var wgArticleId = 3691; var wgIsArticle = true; var wgUserName = null; var wgUserLanguage = "en"; var wgContentLanguage = "en"; Category:Computational chemistry From Plastics Wiki, free encyclopedia Jump to: navigation search Articles in category "Computational chemistry" There is one article in this category. List of publications in chemistry Retrieved from " http://plastics.inwiki.org/Category:Computational_chemistry Category Chemistry Views Category Discussion Edit History Personal tools Log in / create account Navigation Main Page Recent changes Random page Topics plastics equipment processing materials ... products Search Toolbox What links here Related changes Upload file Special pages ... Permanent link This page was last modified 23:53, 16 September 2006.

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