61. Periodic Table Of Computational Chemistry Periodic table, showing which computational chemistry methods have parameters available for modeling each element. http://www.chamotlabs.com/Freebies/Table/parameters-table.html

Periodic Table of Parameters This Periodic Table of the Elements serves as a guide to summarize which Force Fields ( FF ), Semiempirical Parameterizations ( Semi ), and ab initio Basis Sets ( Basis ) have been developed and are documented and available for modeling each element. Group 8 Alkali Metals Noble Gases H FF Semi Basis Alkaline Earth Metals Main Group He FF Basis Li FF Semi Basis Be FF Semi Basis B FF Semi Basis C FF Semi Basis N FF Semi Basis O FF Semi Basis F FF Semi Basis Ne FF Basis Na FF Semi Basis Mg FF Semi Basis Early Transition Metals Late Transition Elements Al FF Semi Basis Si FF Semi Basis P FF Semi Basis S FF Semi Basis Cl FF Semi Basis Ar FF Basis K FF Semi Basis Ca FF Semi Basis Sc FF Semi Basis Ti FF Semi Basis V FF Semi Basis Cr FF Semi Basis Mn FF Semi Basis Fe FF Semi Basis Co FF Semi Basis Ni FF Semi Basis Cu FF Semi Basis Zn FF Semi Basis Ga FF Semi Basis Ge FF Semi Basis As FF Semi Basis Se FF Semi Basis Br FF Semi Basis Kr FF Basis Rb FF Basis Sr FF Basis Y FF Semi Basis Zr FF Semi Basis Nb FF Semi Basis Mo FF Semi Basis Tc FF Semi Basis Ru FF Semi Basis Rh FF Semi Basis Pd FF Semi Basis Ag FF Semi Basis Cd FF Semi Basis In FF Semi Basis Sn FF Semi Basis Sb FF Semi Basis Te FF Semi Basis I FF Semi Basis Xe FF Basis Cs FF Basis Ba FF Basis Hf FF Semi Basis Ta FF Semi Basis W FF Semi Basis Re FF Basis Os FF Basis Ir FF Basis Pt FF Basis Au FF Basis Hg FF Semi Basis Tl FF Semi Basis Pb FF Semi Basis Bi FF Semi Basis Po FF Basis At FF Basis Rn Basis Fr Basis Ra Basis Rf Ha Sg Ns Hs Mt Noble Metals Lanthanide Series La FF Basis Ce Basis Pr Basis Nd FF Basis Pm Basis Sm Basis Eu FF Basis Gd FF Semi Basis Tb FF Basis Dy Basis Ho FF Basis Er Basis Tm Basis Yb FF Basis Lu FF Basis Actinide Series Ac Basis Th Basis Pa Basis U Basis Np Basis Pu FF Basis Am Cm Bk Cf Es Fm Md No Lr Return Backup level to Modeling Reference Page Link to

62. Computational Chemistry And Organic Synthesis A tutorial intended for experimental organic chemists, with emphasis on computational methods for locating and characterizing transition states. http://www.cmbi.ru.nl/tutorials/cheminf/mopac/comp.html

Computational Chemistry and Organic Synthesis A course to introduce computational chemistry to synthetic-organic chemists, who would like to understand why they got the product they got and not (always) the compound they wanted. With emphasis on the Transition State (TS): how to construct it, characterize it, and compare it to other alternatives. Starting with conformational changes, and ending with 'real' reactions. (AMPAC5.0 GUI graphics) Introduction At the CAOS/CAMM Center we noticed an increasing interest, from synthetic chemists, for molecular modelling as a tool, next to spectroscopic and other physical techniques. Mostly what they are after is an explanation for experimental product ratios. This observation inspired us to compose a course on this subject, with emphasis on a practical approach and a minimum of mathematics or theory. Molecular modelling is interpreted here as the interactive combination of visualization and computational techniques, with emphasis on the former. These days computational chemistry is more or less the same, but with emphasis on the latter. Visualization has become an integral part of almost all computational methods.

63. Computational Chemistry And Modelling, School Of Chemistry, The University Of Re computational chemistry and Modelling. Computer modelling of inorganic materials Current interests are molecular graphics and computational studies of http://www.chem.rdg.ac.uk/g50/mmrg/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

64. FORTRAN Archive of Fortran codes. http://www.ccl.net/cca/software/SOURCES/FORTRAN/index.shtml

http://www.ccl.net/cca/software/SOURCES/FORTRAN/index.shtml CCL FORTRAN FORTRAN Columbus DeFT EHT ... unimol Name Last modified Size Description Columbus 14-Feb-2000 06:47 DeFT 14-Feb-2000 06:47 EHT 14-Feb-2000 06:47 Lebedev-Laikov-Grids 13-Apr-2000 13:39 MOIL-View 14-Feb-2000 06:47 MindTool 14-Feb-2000 06:47 MindToolOld 14-Feb-2000 06:47 VMD-molviz 14-Feb-2000 06:47 XDRAW 14-Feb-2000 06:47 allen-tildesley-book 14-Feb-2000 06:47 basis-sets 14-Feb-2000 06:47 chelpg 14-Feb-2000 06:47 chelpg-rot-inv 14-Feb-2000 06:47 conpuc 14-Feb-2000 06:47 coordinates 14-Feb-2000 06:47 drawcrys 14-Feb-2000 06:47 fit-any-function 14-Feb-2000 06:47 fitest 14-Feb-2000 06:47 freeread 14-Feb-2000 06:47 14-Feb-2000 06:47 hingefind 14-Feb-2000 06:47 internal-to-XYZ 14-Feb-2000 06:47 internal-to-cartesian 14-Feb-2000 06:47 mobosol 14-Feb-2000 06:47 molden 14-Feb-2000 06:47 14-Feb-2000 06:47 14-Feb-2000 06:47 14-Feb-2000 06:47 moplot 14-Feb-2000 06:47 14-Feb-2000 06:47 14-Feb-2000 06:47 nbo 14-Feb-2000 06:47 14-Feb-2000 06:47 ortep 14-Feb-2000 06:47 14-Feb-2000 06:47 resp 14-Feb-2000 06:47 sibfa 14-Feb-2000 06:47 simplex 14-Feb-2000 06:47 solvate 14-Feb-2000 06:47 string-library 14-Feb-2000 06:47 uncmin 14-Feb-2000 06:47 unimol 14-Feb-2000 06:47 CCL Home Page FORTRAN Raw Version of this page Modified: Thu Apr 13 17:40:13 2000 GMT Page accessed 34380 times since Sat Apr 17 21:23:40 1999 GMT

65. Computational Chemistry: Reviews Of Current Trends computational chemistry Reviews of Current Trends (ISSN 17930979) computational chemistry Reviews of Current Trends J Leszczynski http://www.worldscibooks.com/series/ccrct_series.shtml

Home Browse by Subject Bestsellers New Titles ... Browse all Subjects Search Bookshop Chemistry New Titles August Bestsellers Editor's Choice Nobel Lectures in Chemistry ... Book Series Related Journals Surface Review and Letters (SRL) Chinese Science Bulletin (CSB) Journal of Theoretical and Computational Chemistry (JTCC) Chemistry Journals Related Links World Scientific Home Imperial College Press Join Our Mailing List Request for related catalogues Computational Chemistry: Reviews of Current Trends (ISSN: 1793-0979) To contribute to this book series, contact editor@worldscientific.com Published titles Vol. 1 Computational Chemistry: Reviews of Current Trends J Leszczynski Vol. 2 Computational Chemistry: Reviews of Current Trends J Leszczynski Vol. 3 Computational Chemistry: Reviews of Current Trends J Leszczynski Vol. 4 Computational Chemistry: Reviews of Current Trends J Leszczynski Vol. 5 Computational Chemistry: Reviews of Current Trends J Leszczynski Vol. 6 Computational Chemistry: Reviews of Current Trends J Leszczynski Vol. 7 Computational Chemistry: Reviews of Current Trends J Leszczynski Vol. 8

66. Cerep Provides Services In Pharmacology, Biology, And Chemistry Provides services in pharmacology, in molecular biology and lead development, in toxicology, metabolism and bioavailability, in combinatorial chemistry, HTS, HTP, HTLD and computational chemistry. http://www.cerep.fr/

Cerep provides services in pharmacology, in molecular biology and lead development, in toxicology, metabolism and bio-availability, in combinatorial and computational chemistry, HTS, HTP, HTLD. cerep is recognized as the partner of choice for drug discovery and development by pharmaceutical and biotech companies throughout the world. Through its laboratory located near Poitiers (France), Cerep provides services in molecular and cellular pharmacology. Additional services in molecular biology and pharmaceutical profiling are now available from its state-of-the art laboratory in Redmond (Washington, USA). cerep provides scientific studies developed and tailored to the requirements of the Industry. The purpose of these studies is to contribute to the selection and development of new molecules or to the evaluation of existing drugs. BioPrint™ is a powerful tool for drug discovery. BioPrint™ consists of a proprietary database, predictive models and software tools for data visualization, analysis and searching. The BioPrint™ Database is used to generate predictive models based on correlations between molecular features and patterns of biological activity.

67. Recent Advances In Computational Chemistry However, the multidisciplinary field of computational chemistry is taking such rapid strides that it is not easy for a professional to keep up with the http://www.worldscibooks.com/series/racc_series.shtml

Home Browse by Subject Bestsellers New Titles ... Browse all Subjects Search Bookshop Chemistry New Titles August Bestsellers Editor's Choice Nobel Lectures in Chemistry ... Book Series Related Journals Surface Review and Letters (SRL) Chinese Science Bulletin (CSB) Journal of Theoretical and Computational Chemistry (JTCC) Chemistry Journals Related Links World Scientific Home Imperial College Press Join Our Mailing List Request for related catalogues Recent Advances in Computational Chemistry Editor-in-Charge: Delano P. Chong (Univ. of British Columbia, Canada) More and more scientists are applying computational techniques as another weapon in their arsenal. However, the multidisciplinary field of computational chemistry is taking such rapid strides that it is not easy for a professional to keep up with the advances in the field, or for a novice to enter the arena. The plan for this series is to bring out a review volume on each specific discipline in computational chemistry that has been making rapid advances. The volume editor will collect chapters from experts in different aspects in that area. Each chapter author is asked to review his/her contribution to that research front during the past three to five years. The aim of the series is to enable both beginners and experimentalists to read, and to take advantage of, the rapidly growing literature of computational chemistry. To contribute to this book series, contact

68. CCCBDB Computational Chemistry Comparison And Benchmark Database Database of molecules with well established heat of formation, no atoms with atomic number greater than 17 (Chlorine,) and six or fewer heavy atoms and twenty or fewer total atoms. http://srdata.nist.gov/cccbdb/Default.htm

69. Dictionary Of Computational Chemistry PERFORMANCE of VARIOUS COMPUTERS in computational chemistryThe second category (the computational chemistry Kernels, section 4) includes In an attempt to provide such capabilities in computational chemistry, http://www.shef.ac.uk/misc/personal/ch1mg/dict/

Next: Contents Dictionary of Computational Chemistry Martin Grayson Contents Introduction A AMBER - Assisted Model Building with Energy Refinement ... About this document ... Martin Grayson Tue Nov 25 13:54:09 GMT 1997

70. PERFORMANCE Of VARIOUS COMPUTERS In COMPUTATIONAL CHEMISTRY Benchmarks. **************** THIS PAGE HAS MOVED ***********************. Please click on the link below to access the page (and update any links to http://www.dl.ac.uk/TCSC/disco/Benchmarks/paper/compchem.html

**************** THIS PAGE HAS MOVED *********************** Please click on the link below to access the page (and update any links to this page): http://www.cse.clrc.ac.uk/disco/Benchmarks/dlsd_version_apr04/index.shtml

71. UIC Computational Chemistry Facility Welcome to the UIC computational chemistry Facility Site! ADF 2002 is now available in the computer facility. See News for more details. http://ramsey1.chem.uic.edu/comp_fac/

Welcome to the UIC Computational Chemistry Facility Site! ADF 2002 is now available in the computer facility. See "News" for more details. Computers Click here to see our current hardware and software specifications. Policies A list of policies governing the use of our facility has been set forth, anyone interested in obtaining an account must read these. ... Handouts and additional information for courses that utilize the facility for teaching.

72. Computational Chemistry GRID Conference computational chemistry GRID Conference is designed to build connections between the developments in computational chemistry and the user community, 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.

73. Open Babel: A Package To Decypher Computational Chemistry Opensource C++ library for molecule file conversion and pattern matching. http://openbabel.sourceforge.net/

General Open Babel Open Babel 1.100.2 Release Notes FAQ ... News, Publications and Talks Test File Repository Information Current Test Set (2005-06-01) Test File Submission Tracker OpenBabel-Repository Mailing List Archives Mailing Lists Subscribe to OpenBabel-Discuss Mailing List Archives Subscribe to OpenBabel-Announce Mailing List Archives Development Roadmap API Documentation (1.100.2) Development API Documentation (2005-09-01) Bug Database ... SourceForge Project Page Open Babel is a project designed to pick up where Babel left off, as a cross-platform program and library designed to interconvert between many file formats used in molecular modeling and computational chemistry. Features currently include: A huge variety of common chemical file formats, including SDF/MOL, Mol2, PDB, SMILES, XYZ, CML... (details) Recognition of file type based on filename extension Chemical MIME support SMARTS matcher Flexible atom typer Flexible bond typer for perception of multiple bonds from atomic coordinates Gasteiger partial charge calculation Hydrogen addition and deletion Isotope support, calculation of average and exact masses

74. EERE: Bookmark Update 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

Bookmark Update The URL you have requested has moved to http://www.eere.energy.gov/industry/chemicals/ Please update your bookmark accordingly. Webmaster EERE Home U.S. Department of Energy

75. Moved To A New Server! - Ich Bin Umgezogen ! Andreas's resume, computational chemistry Project and his own writings. http://www.physik.tu-berlin.de/~bender/

76. Press Release: The 1998 Nobel Prize In Chemistry Development of computational methods in chemistry awarded JH Krieger, computational chemistry Impact, Chemical Engineering News, May 12, 1997. http://nobelprize.org/chemistry/laureates/1998/press.html

HOME SITE HELP ABOUT SEARCH ... Swedish Press Release: The 1998 Nobel Prize in Chemistry 13 October 1998 The Royal Swedish Academy of Sciences has awarded the 1998 Nobel Prize in Chemistry to Professor Walter Kohn , University of California at Santa Barbara, USA and, Professor John A. Pople , Northwestern University, Evanston, Illinois, USA (British citizen). The Laureates have each made pioneering contributions in developing methods that can be used for theoretical studies of the properties of molecules and the chemical processes in which they are involved. Citation: "to Walter Kohn for his development of the density-functional theory and to John Pople for his development of computational methods in quantum chemistry." Development of computational methods in chemistry awarded Researchers have long sought methods for understanding how bonds between the atoms in molecules function. With such methods it would be possible to calculate the properties of molecules and the interplay between them. The growth of quantum mechanics in physics at the beginning of the 1900s opened new possibilities, but applications within chemistry were long in coming. It was not practically possible to handle the complicated mathematical relations of quantum mechanics for such complex systems as molecules. One of the founders of quantum physics, Dirac, expressed the problem in 1929 as follows: "The fundamental laws necessary for the mathematical treatment of large parts of physics and the whole of chemistry are thus fully known, and the difficulty lies only in the fact that application of these laws leads to equations that are too complex to be solved.

77. Dr Garrett M. Morris Proteinligand Docking, structures, bioinformatics, computational chemistry, and drug design resources. http://www.scripps.edu/mb/olson/people/gmm/

Docking Structures Drug Design Bioinformatics ... MacSlash Is ditchwater dull? Naturalists with microscopes have told me that it teems with quiet fun. G. K. CHESTERTON, The Spice of Life Molecular Docking Three-dimensional molecular structure is one of the foundations of structure-based drug design . Often, data are available for the shape of a protein and a drug separately, but not for the two together. Docking is the process by which two molecules fit together in 3D space. The program AutoDock was originally written in FORTRAN-77 in 1990 by David S. Goodsell here in Arthur J. Olson's laboratory. It was designed to perform automated docking of ligands (small molecules like a candidate drug) to their macromolecular targets (usually proteins, sometimes DNA). In 1991, I took over the work on AutoDock. My work focuses on adding new science to AutoDock, including better search methods and parameters, better empirical free energy scoring functions, and on applying AutoDock to real-world problems in medicinal chemistry, in particular HIV-1 protease inhibitors. I have also applied AutoDock to the problem of protein-protein docking, notably to HIV neutralizing antibody b12 to HIV gp120. AutoDock is free to academics, and includes source code. The AutoDock Home Page - software for automated docking and scoring of flexible ligands to receptors.

78. Masters Degree In Computational Chemistry Candidates for the MS program in computational chemistry are expected to have I. Faculty with professional interests in computational chemistry 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

79. Influenza - Introduction Provides information on the influenza virus and details how the drug Relenza was developed using computational chemistry. Also describes how the action of the drug prevents the flu virus replicating. http://www.omedon.co.uk/influenza

The creation of Relenza for the treatment of Influenza Introduction Viruses Influenza Neuraminidase ... Conclusion Introduction Influenza causes epidemics of disease almost every winter. In the United States, these winter influenza epidemics can cause illness in 10% to 20% of people[1] and are associated with an average of 36,000 deaths and 114,000 hospitalisations per year[1]. Relenza prevents the spread of the virus to uninfected cells in the respiratory tract. It is the first in a class of compounds known as neuraminidase inhibitors, and the first anti-viral drug to be effective against all known strains of influenza A and B. Relenza was designed using computational chemistry. The 'Flu' Influenza is a particularly common virus which has probably affected us all in some way or another. Its well known symptoms; fever, cough, aching limbs, and weariness lead to the loss of over 75 million working days per year[1]. Although this debilitating disease typically lasts for around one week it can bring about complications in the form of meningitis or pneumonia. For some, especially the elderly, influenza can prove fatal. There have been three flu pandemics in the last century, the worst being 'Spanish flu' in 1918-19 which accounted for the deaths of 30-40 million people. Closer to home during the winter of 1989 it is estimated around 20,000 deaths occurred from flu in the UK. The devastating outbreak of Spanish Flu stimulated research into the origins of the disease, but it was not until 1933 that Smith, Andrews and Laidlaw discovered the viral nature of the infection[2].

80. Jossey-Bass::Computational Chemistry & Molecular Modeling computational chemistry A Practical Guide for Applying Techniques to Real World computational chemistry of Solid State Materials A Guide for Materials http://www.josseybass.com/WileyCDA/Section/id-2914.html

By Keyword By Title By Author By ISBN By ISSN Shopping Cart My Account Help Contact Us ... Chemistry Featured Title Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems by David Young Related Subjects Electrochemistry General Chemistry Special Topics in Chemistry Biochemistry Listings: Sort listing by: A-Z Z-A Publication Date Author Refine listing by: All Formats Books Journals E-Books BASIC Programming for Chemists: An Introduction by Peter C. Jurs, Thomas L. Isenhour, Charles L. Wilkins Hardcover, September 1987 US $148.00 Add to Cart Chemical Modeling: From Atoms to Liquids by Alan Hinchliffe Hardcover, October 1999 US $215.00 Add to Cart Chemical Modeling: From Atoms to Liquids by Alan Hinchliffe Paperback, October 1999 US $85.00 Add to Cart Chemically Reacting Flow: Theory and Practice by Robert J. Kee, Michael E. Coltrin, Peter Glarborg Hardcover, February 2003 US $115.00 Add to Cart Chemically Reacting Flow: Theory and Practice by Robert J. Kee, Michael E. Coltrin, Peter Glarborg E-Book, February 2005 A Chemist's Guide to Density Functional Theory, 2nd Edition

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