Geometry.Net - Chemistry: Computational Chemistry

Schrödinger
Schrodinger, Inc., a software company committed to the development of highly refined and efficient software to solve electronic structure and computational chemistry problems including the Jaguar quantum chemistry package and the MacroModel molecular mechanics package.
http://www.schrodinger.com

Extractions: What's New Other News and Events Our innovative science is delivered through leading-edge computational chemistry and biology simulation software that runs on state of the art systems including Linux. Our software and related services provide solutions that aid drug discovery research by simplifying and accelerating the discovery process. Product Information Unix / Linux FirstDiscovery Glide ... Privacy Practices
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/

Extractions: 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
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

Extractions: 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
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

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

Extractions: 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. Tools of Computational Chemistry Computational Results 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.
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Research areas include biochemistry, physical chemistry, advanced spectroscopy, and computational chemistry.
http://www.caltech.edu/subpages/chem.html
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

Extractions: 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
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/

Extractions: 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)
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

Extractions: 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) 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 Developer Application IRIX
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

Extractions: 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
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

Extractions: 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 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
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/

Extractions: 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 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
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

Extractions: 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
Computational Chemistry
Choose your TARGET AREA
http://www.gmd.de/SCAI/Projectpages/comchem/comchem.html

Extractions: Choose your TARGET AREA: Petri Nets and Computer Algebra Bioinformatics Computational Chemistry Parallel Computing Cutting and Packing Multidisciplinary Simulation Fast Solvers Component Ware Technologie Transfer Computational Meteorology Computational Structural Mechanics Computational Fluid Dynamics TARGET AREAS OVERVIEW Purpose Molecular structure is a key to the properties of many materials, chemical agents, and biomolecules. Thus, it is an important research target in chemistry, biochemistry, and molecular biology. The molecular structure comprises the bonding network of the substance and, in particular, the locations of the atoms in space. In the project COMPCHEM, we are developing methods for modeling and analyzing molecular structures . The research includes inorganic, organic, and biochemical substances Methodically, the project rests on discrete and numerical modelling methods. Discrete methods allows for an efficient traversal through the space of structural alternatives, whereas numerical methods serve for optimising structural models. For the computations, we use workstations, clusters of workstations, and parallel computers. Target Groups Scientists in organic and inorganic chemistry as well as material science, chemical industry.
Theoretical/Computational Chemistry Group
http://theochem.weizmann.ac.il/
Computational Chemistry
computational chemistry. For this purpose we use both classical medicinalchemistry, and; computational medicinal chemistry tools.
http://mgddk1.niddk.nih.gov:8000/compchem.html
3rd Southern School On Computational Chemistry
Committee. Program. Hotel. Archive. Registration. Contact. Welcome.
http://sscc.ccmsi.us/
UCL Centre For Theoretical And Computational Chemistry
UCL Centre for Theoretical and computational chemistry. The UCL Centrefor Theoretical and computational chemistry (CTCC) was established
http://www.chem.ucl.ac.uk/postgrad/ctcc.html

Extractions: Admissions People Research Postgraduate Research ... Home The UCL Centre for Theoretical and Computational Chemistry (CTCC) was established in 1997 in order to co-ordinate all aspects of theoretical and computational chemistry within the Department of Chemistry, and to foster strong and coherent links with theoreticians in other UCL departments and affiliated institutions. The CTCC is headed by five academic staff members - Prof David Clary (the Director of the Centre), Dr Nik Kaltsoyannis Dr Dewi Lewis Prof Sally Price , and Royal Society Research Fellows, Dr Tanja van Mourik and Dr Kate Wright - but also includes all those members of the research school conducting research of a theoretical/computational nature. The close relationship between the theoretical/computational chemistry research groups fostered by the CTCC manifests itself through joint research seminars and group meetings, as well as the constant exchange of ideas and information. The CTCC oversees all areas of theoretical/computational chemistry teaching within the Department of Chemistry, and plays an important role in the Chemical Physics and Chemistry with Mathematics degree courses.
JosseyBass :: Computational Chemistry & Molecular Modeling
JosseyBass Chemistry computational chemistry Molecular Modeling. ComputationalChemistry Molecular Modeling (49), Listings 125 26-49,
http://www.josseybass.com/cda/sec/0,,2914,00.html

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