41. Encyclopedia Of Computational Chemistry - John Wiley & Sons, Ltd. Similar pages www.wiley.com/wileychi/ecc/ Similar pages More results from www.wiley.com Journal of Theoretical and computational chemistry (JTCC)The Journal of Theoretical and computational chemistry (JTCC) is an internationalinterdisciplinary journal, aimed at providing comprehensive coverage on the http://www.wiley.com/wileychi/ecc/opening.html

42. Computational, Theoretical And Quantum Chemistry Resources Mathematical Challenges from Theoretical/computational chemistry. Journalof computational chemistry. Journal of Mathematical Chemistry. http://www.netaccess.on.ca/~dbc/cic_hamilton/theor.html

Agricultural Chemistry Analytical Chemistry Biochemistry Chemical Education ... Thermochemistry July 2-8,1998: International Euroconference in Quantum Physics Montpellier, France September 2-5, 1998: 1998 Conferences on Computational Physics Granada, Spain Mathematical Challenges from Theoretical/Computational Chemistry Electronic Journal of Theoretical Chemistry Structure and Interactions The International Journal of Quantum Chemistry Journal of Computational Chemistry ... Applied Quantum and Theoretical Chemistry Group Uppsala Universitet Case Group The Scripps Research Institute UK Collaborative Computational Project 6 Center for Computational Quantum Chemistry University of Georgia Computational Solid State Chemistry Group Bath University Computational Solid-State Chemistry Group University of Bristol Doren Group University of Delaware Findenegg Research Group Paul J. Schupf Computational Chemistry Laboratory Colby College Theoretical Chemical Physics, Dynamics Research School of Chemistry Australian National University Theoretical Chemistry Group Theoretical Chemistry Group Debye Institute Theoretical Chemistry Group Kent State University Theoretical Chemistry Group Northwestern University Theoretical Chemistry Laboratory Theoretical Chemistry and Molecular Physics Los Alamos National Laboratory Theoretical Chemistry Research The University of Edinburgh Theoretical Chemistry University of Bergen Theoretical and Computational Chemistry Centre Dalhousie University Theoretical Organic Chemistry University of Bath Theoretical Organic Chemistry, Computational Quantum Chemistry

43. Merck Frosst Canada & Co. / Computational Chemistry computational chemistry. Scientists at the Merck Frosst Centre for TherapeuticResearch use computational simulation methods to speed http://www.merckfrosst.ca/e/research/r_d/medicinal_chem/compu_chem.html

var section = "research"; COMPUTATIONAL CHEMISTRY Scientists at the Merck Frosst Centre for Therapeutic Research use computational simulation methods to speed up the process of producing compounds with desirable properties. Molecules can be designed and visualized on a computer screen and docked into the active site on a virtual enzyme, before the real compound is made. Using this technology, Computational Chemistry was able to predict the theoretical structure of a selective COX-2 inhibitor from the early non-selective form. Although the compound that became VIOXX (rofecoxib) predated this discovery, this strong predictive ability has prompted considerable interest in the technique, and it is now applied routinely in other programs. Computational chemists at Merck Frosst draw from an extensive database of small molecules, both real and virtual, to find candidates for specific biologic targets. They apply force field and electronic structure calculations to small molecules to determine molecular properties such as energies, geometries and reactivities. Structure-based design studies are based on experimentally determined protein structures for the therapeutic target. These studies apply force field methods such as the Merck Molecular Force Field (

44. Masters Degree In Computational Chemistry Masters Degree in computational chemistry Michigan State UniversityA. OVERVIEW The Masters Degree in computational chemistry offered http://www.cem.msu.edu/~compchem/

Masters Degree in Computational Chemistry Michigan State University A. OVERVIEW B. Admission Requirements Candidates for the M.S. program in Computational Chemistry are expected to have completed the equivalent of a Bachelor's degree in Chemistry. Deficiencies in specific areas at the undergraduate level must be removed by passing undergraduate courses in those areas. C. Qualification Exams Upon entrance to the graduate program, all students who have not completed the GRE Advanced Test in Chemistry with a grade in the 75th or higher percentile (or with a raw score of at least 700) are required to take Qualification Examinations. These cover basic facts and concepts at an undergraduate level in the following four areas of Chemistry: Analytical, Inorganic, Organic, and Physical. The grading of these examinations is on a Qualify (Q)/No Qualify (N) basis. The examination results are used to assess academic preparation in Chemistry, and to assist in developing a useful curriculum for each student. To be certified for the Masters degree a student must earn a Q grade on the qualification exams in any two areas or earn one Q grade on the qualification exams and earn a 3.0 or higher in a designated course. D. Representative Course Sequence

45. WORKING PARTY ON COMPUTATIONAL CHEMISTRY Working Party on computational chemistry. of the Federation of European ChemicalSocieties. A FECS Working Party remailer homepage is also available here. http://www.phy.bme.hu/chem/wpcc/

Working Party on Computational Chemistry of the Federation of European Chemical Societies A FECS - Working Party remailer homepage is also available here. Introduction Organisation News and Views ... Advertisements Editor: Prof. Fernando M.S. Silva Fernandes (Portugal) Technical Editor: (Hungary)

46. Computational Chemistry GRID Conference computational chemistry GRID Conference University of Kentucky, LexingtonOctober 16 17, 2001. Program. SURA and the University http://www.sura.org/events/2001/compchem/chemistry.html

Computational Chemistry GRID Conference Welcome News Programs Jefferson Lab ... Contact Computational Chemistry GRID Conference University of Kentucky, Lexington Program SURA and the University of Kentucky, with support from the Army Research Laboratory, are co-sponsoring the Computational Chemistry GRID Conference in October. This conference is designed to build connections between the developments in computational chemistry and the user community, and to provide a "bridge" between various Internet protocols that are being used to share information. This is the first Internet conference to use technology to link Mbone and H.323 technologies into a single distributed environment. The conference, on the cutting edge of both science and Internet technology, will center on applications of quantum mechanics, molecular dynamics, solid state chemistry and biochemistry. Leaders of quantum mechanics and molecular simulations will be speaking at this conference, including Dr. Keiji Morokuma (Emory) and Dr.Steven Harvey (UAB). In addition, developers of some of the most widely used quantum codes will speak: Dr. M. Frisch, Gaussian, Inc., Dr. Theresa Windus of Pacific Northwest Laboratories (NWChem) and Dr. P. Bartlett of the University of Florida (ACES II). This conference will be held October 16th and 17th at the University of Kentucky in Lexington. Talks from invited speakers will address the applications of techniques to research problems and the use of various state-of-the-art packages. Both morning and afternoon sessions will be interactive, allowing remote attendees the opportunity to interact with the speakers via the Internet. Posters are welcome. Please submit 200-300 word abstract to Sue@sura.org. Presentations are scheduled for Tuesday, October 16th, 6:30pm during the reception.

47. Computational Chemistry GRID Conference Software Solutions to Large Scale Problems in computational chemistryUniversity of Kentucky, Lexington October 7 8, 2002. We are http://www.sura.org/events/2001/compchem/chemistry02.html

Computational Chemistry GRID Conference Welcome News Programs Jefferson Lab ... Contact Software Solutions to Large Scale Problems in Computational Chemistry University of Kentucky, Lexington We are pleased to announce the 2nd annual computational chemistry workshop focused on grid technologies and information dissemination on the world-wide web. This years' workshop is designed to emphasize the development and use of computational techniques in chemistry and material science for the new generation of terascale computers. A key feature is to provide a bridge between various internet protocols that are being used to share information on developments and applications of quantum mechanics and molecular dynamics. Hotel Information: A room block will be held for this conference at: Sheraton Suites Lexington 2601 Richmond Road Lexington, KY Please make your room reservations by September 26, 2002 for the $79/night rate. Program SURA Computational Chemistry Workshop “Software Solutions to Large Scale Problems in Computational Chemistry” Monday, October 7, 2002

48. Computational Chemistry @ TCD Moderatorship in. computational chemistry. A general description of ComputationalChemistry and Physics and the courses is avilable here. Course details http://www.tcd.ie/Chemistry/Computational/

Moderatorship in Computational Chemistry The Departments of Chemistry and Physics at Trinity College began teaching undergraduate degree courses in Computational Chemistry and Computational Physics in 1997. These are designed for people who wish to acquire a degree in Chemistry or Physics as well as to learn the skills which are necessary to work in scientific computing. These additional skills will benefit graduates greatly as they seek employment in industry or opportunities to study for a higher degree. The importance of the computing skills being taught in these courses has been recognised by the Irish Government and the course has won funding from the Higher Education Authority Advanced Skills Programme. A general description of Computational Chemistry and Physics and the courses is avilable here Course details : In the Freshman years , the Computatonal Chemistry and Computational Physics students are taught together. In both years, the regular freshman Chemistry, Physics and Mathematics courses are taken along with specialist Computational Tutorials (1 hr per week) and Practicals (6 sessions per year). Junior Freshman Chemistry Physics Mathematics Senior Freshman Chemistry Physics Mathematics Special tutorials / lab classes JF tutorials SF tutorials SF practicals In the Sophister Years , Computational Chemistry and Computational Physics become separate Moderatorships.

49. Computational Chemistry And Modelling, School Of Chemistry, The University Of Re university home page computational chemistry and Modelling Computer modellingof inorganic materials Current interests are molecular http://www.chem.rdg.ac.uk/dept/research/mmrg.html

Computational Chemistry and Modelling Computer modelling of inorganic materials :- Current interests are molecular graphics and computational studies of oxides, sulphides, and complexes; binding of molecules at defect surface sites in relation to catalysis; the interaction of metal complexes with carbon surfaces; crystallisation of biominerals; molecular similarity and receptor-site binding of biological molecules. Physical chemistry :- Modelling of a variety of physical properties of chemical systems is of interest. Various techniques are employed including molecular mechanics, molecular dynamics, Monte Carlo methods and quantum mechanics, using a variety of computer hardware. Meetings/Seminars Academic Staff Professor Mike Drew Dr. Philip Mitchell Email m.g.b.drew@rdg.ac.uk p.c.h.mitchell@rdg.ac.uk Admissions Contact Us ... The University

50. Computational Chemistry computational chemistry. Progress has been made in using Intel clusterplatforms for computational chemistry. In the past, largescale http://www.plogic.com/chemistry.html

Customers Products and Services Beowulf Questions Testimonials Inside Plogic Jobs About Paralogic Projects Partners ... Contact Sciences Bioinformatics Computational Fluid Dynamics Computational Chemistry Geo-Science and Geoengineering Computational Chemistry Progress has been made in using Intel cluster platforms for computational chemistry. In the past, large-scale computational chemistry problems were confined to large multi-user vector and MPP machines. With the introduction of the latest Pentium chips and progress made in parallelization, and the growing acceptance of the Linux operating system, clusters of workstations can be used to tackle large-scale problems. "Computational Chemists have an insatiable appetite for computer resources and it is quite often the case that this large demand for computing power is not accompanied by large budgets for computing equipment. Clusters offer the exciting possibility to achieve supercomputer performance on a workstation budget." Applications that scale well to a cluster configuration include PQS-Chem, NW Chem, Gaussian, CHARMM, GAMESS, NAMD, and AMBER. June 2000 CHAT featuring Jerry Greenburg and Chung Wong, San Diego Supercomputer Center

51. JOELib - A Java Based Computational Chemistry Package java, chemistry, computational chemistry, bioinformatics, joelib,oelib, smarts, substructure search, SSSR, algorithm. http://joelib.sourceforge.net/

this page has moved !!! new link location: http://www-ra.informatik.uni-tuebingen.de/software/joelib/index.html wegnerj@informatik.uni-tuebingen.de at work

52. Computational Chemistry Other computational chemistry Sites. David Young's Intro to ComputationalChemistry. Tools of computational chemistry. Modern computational http://www.uscs.edu/~llever/Computational Chemistry/compchem.html

Computational Chemistry Computational chemistry is a new field of chemistry that has fully developed in the past ten years or so. Computers have become powerful enough to reliably calculate molecular properties with an accuracy that approaches, or sometimes even exceeds, the quality of experimental results. Computer-aided chemistry, if used wisely, can be an important tool in the hands of experimental chemists. These web pages provide the student with an introduction to computational chemistry with information on modern computational methods. You may select a topic from the main menu at right or read consecutively through the pages using the arrow buttons. These reference pages can be printed more concisely using the links below. Semi-empirical Molecular Orbital Theory Ab Initio Molecular Orbital Theory Other Computational Chemistry Sites David Young's Intro to Computational Chemistry Tools of Computational Chemistry Molecular modeling Molecular mechanics ... SCF molecular orbitals Computational Results Chemical accuracy Bond lengths and bond angles Electronic energies and heats of formation Vibrational frequencies ... Return to Whisnant pchem lab home page Tools of Computational Chemistry Modern computational chemistry puts a broad set of tools at the disposal of chemists. Although they are closely related, we can separate these tools into two classes - molecular modeling and information management.

53. File Not Found Research areas include biochemistry, physical chemistry, advanced spectroscopy, and computational chemistry. http://www.caltech.edu/subpages/chem.html

var image_dir='/images/'; File Not Found Sorry, the file you have requested was not found on this server. You can: Try to find your information using the search area to the right. Go back to the Caltech Home Page Mail our webmaster about the missing page.

54. ECCC7 - Electronic Computational Chemistry Conference - April 2001 The Seventh Electronic computational chemistry Conference (ECCC7) was held from April2 through April 30, 2001, entirely on the Internet at http//eccc7.cooper http://www.cooper.edu/engineering/chemechem/ECCC7/

The Seventh Electronic Computational Chemistry Conference (ECCC7) was held from April 2 through April 30, 2001, entirely on the Internet at http://eccc7.cooper.edu . The conference was hosted by the Chemistry Department , the Computer Center and the School of Engineering of the Cooper Union for the Advancement of Science and Art The ECCC's are multidisciplinary and cover all aspects of computational chemistry, biology, and chemical engineering, as well as computational atomic and molecular physics. Participants were able to view articles and discuss them entirely through a web browser. A history of the ECCC is accessible here. The conference discussions are not archived, but the following list of links to offsite presentations has been preserved. Also, authors who subsequently published their work in the Internet Journal of Chemistry have an IJC link placed after the authors' names. Please note that although all abstracts of all presentations were peer-reviewed, only those presentations which were subsequently published in IJC were completely peer-reviewed. The ECCC7 Scientific Organizing Committee consisted of: Robert Topper, Cooper Union (Chair)

55. SGI - Industries: Sciences: Life And Chemical Sciences: Computational Chemistry Technical Resources. 2002 computational chemistry Performance Report (PDF 260K). Tripos,StereoPlex®, x, x, Tripos, UNITY®, x, x, Top. computational chemistry Area. http://www.sgi.com/industries/sciences/chembio/comp_chem.html

Sciences Life and Chemical Sciences Overview SGI Origin Family Servers for Bioinformatics and Chemistry ... Events Application Areas Bioinformatics Computational Chemistry and Molecular Modeling Industry Segments Medicine and Healthcare Research and Education Science Centers, Planetariums, and Museums Related Sites Servers Storage Reality Center Workstations ... 2002 Computational Chemistry Performance Report (PDF 260K) Watch a video: Molecular Modeling Video (4:16 min) You need javascript turned on to watch a video In the following tables you'll find a listing of chemistry applications supported for SGI systems. They are sorted by software developer and application name as well as platform availability. If you cannot find the application software you are looking for or you are a software developer and your product and solutions are not listed, please contact us at chembio@sgi.com Cheminformatics Area Chemistry/Biology Area Chemistry/Biology/ChemInfo Area ... Data Mining and Visualization Area Cheminformatics Area Developer Application IRIX W/S IRIX Servers LINUX NT Accelrys Accord x x Interprobe Chemical Services AUTOBUILD TM x x MDL Chemical Products Information (CPI) file x x MDL ChemInform RXL x x MDL Chemscape x x DAYLIGHT Chemical Information Systems, Inc.

56. OIT: Computational Chemistry Roadmap Summary Identifies future scientific challenges in computational chemistry from the perspective of the U.S. chemical industry. http://www.oit.doe.gov/chemicals/visions_compchemistry.shtml

Search: Computational Chemistry Roadmap Summary An electronic copy of the roadmap can be downloaded ( PDF 469 KB Download Acrobat Reader OIT distributes this roadmap on behalf on Chemical Industry of Vision2020 Technology Partnership Order the roadmap from the OIT Clearinghouse at 1-800-862-2086 - or - Order the roadmap from the Council for Chemical Research Background A series of workshops were held to identify problems with existing computational packages and challenges faced by the chemical process industry in modeling specific chemical systems. The Council of Chemical Research (CCR) lead the effort with support from industry and the Department of Energy's Office of Industrial Technologies (OIT). Representatives attended the workshops from the chemical, petroleum, and computer (both software and hardware) industries, industry trade organizations, federal agencies, and the national laboratories. The Computational Chemistry Roadmap presents the priorities identified by workshop participants. Vision Linkage Goals Increase speed of performance by 2 or 300,000

57. Computational Chemistry Links Some resources on computational chemistry. This page contains a few linksto some computational chemistry resources that are available on the web. http://www.zyvex.com/nanotech/compChemLinks.html

Some resources on computational chemistry This page contains a few links to some computational chemistry resources that are available on the web. Reviews in Computational Chemistry by Lipkowitz and Boyd is an excellent series of books which does just that. Unlike most review series, it includes introductory and tutorial as well as more advanced material. The World-Wide Web Virtual Library: Chemistry is an excellent starting place to look for any chemistry related information. The Computational Chemistry Archive is more specifically focused on issues surrounding computational chemistry. Infochem has many links to Molecular Modelling Software Chemistry Software and Information Resources of the National HPCC QCPE (The Quantum Chemistry Program Exchange) provides a wide range of computational chemistry software, often free. NetSci's list of molecular modeling software and their computational chemistry page A list of chemistry resources on the internet is maintained at Rensselaer. NIH has a page on molecular modeling and has a guide to software. An online-text which discusses aspects of quantum mechanics, the

58. Computational Chemistry At NCSA - Software Packages computational chemistry at NCSA. This list contains the computational chemistry softwarepackages that are available on the NCSA's highperformance platforms. http://archive.ncsa.uiuc.edu/Apps/CHEM/QC/packages.html

About Us NCSA Alliance TeraGrid Outreach EOT Community Partnerships Private Sector Program Expeditions Atmospheric Discovery Community Codes Performance Engineering Petascale Data ... Scientific Workspaces User Information Getting Started Consulting Training Alliance Resources News Access Online data link Newsletter Press Room ncsa Computational Chemistry at NCSA Software Packages This list contains the computational chemistry software packages that are available on the NCSA's high-performance platforms. Some benchmarks for available Here. Some of these packages have licensing restrictions, as indicated. To apply for computer time and resources to access these packages please contact Allocations To request new software, please contact Sudhakar Pamidighantam at (217) 333-5831 or chemist@ncsa.uiuc.edu NAME TYPE AVAILABLE ON PLATFORMS RESTRICTIONS COMMENTS SGI PC ARRAY HP/CONVEX SPP1200 HP/CONVEX SPP2000 ADF ELECTRONIC STRUCTURE (DFT) YES NO NO NO Non-UIUC Users require special permission PARALLEL AMBER MOLECULAR DYNAMICS YES NO NO NO Industrial Users require special permission PARALLEL MONTE CARLO (CLASSICAL) YES NO NO NO Industrial Users require special permission PARALLEL CADPAC ELECTRONIC STRUCUTRE YES NO NO NO Industrial Users require special permission SERIAL CASTEP ELECTRONIC STRUCTURE (DFT) YES NO NO NO Non-UIUC Users require special permission PARALLEL CERIUS-2 GRAPHICS INTERFACE YES NO NO NO Industrial Users require special permission SERIAL CHARMM MOLECULAR DYNAMICS

59. Computational Chemistry At NCSA Training. Allocations Accounts. Alliance Resources. News. Access Online. data linkNewsletter. Press Room. Archive. Archived Content, computational chemistry at NCSA. http://archive.ncsa.uiuc.edu/Apps/CHEM/QC/

About Us NCSA Alliance TeraGrid Outreach EOT Community Partnerships Private Sector Program Expeditions Atmospheric Discovery Community Codes Performance Engineering Petascale Data ... Scientific Workspaces User Information Getting Started Consulting Training Alliance Resources News Access Online data link Newsletter Press Room ncsa Computational Chemistry at NCSA As part of the Scientific Computing Division (SCD) at NCSA, our main purpose is to provide state-of-the-art computational chemistry software on the NCSA's high-performance computer platforms to the NCSA's user community. We also assist in using these software and parallelizing codes. Computational Chemistry Application Software A list of high-performance computational chemistry packages that are currently being supported. The list includes their availability and any licensing restrictions that may apply. Contact Person Sudhakar Pamidighantam, Ph.D. National Center for Supercomputing Applications 405 N. Mathews Avenue

60. Oren Becker's Course On Computational Chemistry Of Biological Macromolecules Tel Aviv University, School of Chemistry A Course on. Theoretical and ComputationalChemistry of Biological Macromolecules. Dr. Oren M. Becker. http://www.tau.ac.il/~becker/course.html

Tel Aviv University School of Chemistry A Course on Theoretical and Computational Chemistry of Biological Macromolecules Dr. Oren M. Becker Academic Year 1999/2000 - 2nd Semester Mondays 10-12 AM, Room 110 Orenstein building The course was developed during the academic years 1995/96 and 1996/97. Missing pages will be filled in during the 1997/87 academic year. The course is intended for senior undergraduates and 1st year graduates. The course is supplamented by a Computer Lab (for "hands-on" experience) and Web-based exercises. Final Project 1999 - PRESENTATIONS SESSION Sunday July 25, 9:00-13:00, Melamed Auditorium NOTE: Presentations should take 10 minutes, NOT LONGER! LIST OF PROJECTS SUBMITTED FOR 1999 Contents Ch. 1: Protein Structure An introduction to the structural characteristics of proteins: Primary structure Secondary structure Tertiary structure Quaternary structure Ch. 2: The Energy Function The multi-dimensional conformation space of large biomolecules and their Potential Energy Function. Exercise 1 NEW Ch. 3:

A  B  C  D  E  F  G  H  I  J  K  L  M  N  O  P  Q  R  S  T  U  V  W  X  Y  Z

Page 3     41-60 of 119    Back | 1  | 2  | 3  | 4  | 5  | 6  | Next 20