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Research Center for Complex Molecular Systems and Biomolecules
Center for Biomolecules and Complex Molecular Systems   
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  • 08. January 2005 - Scirus is a science-specific search engine similar to Google Scholar.

  • 04. January 2005 - Elsevier launched its Web of Science competitor called Scopus. This service is not free and it indexes journals only since 1995 onwards, so its use is limited.

  • 13. December 2004 - ACS Takes Legal Action Against Google as the name of Google's science search service Google Scholar is similar to AC's SciFinder Scholar. Google Scholar is free, while SciFinder Scholar is a commercial service.

  • 08. October 2004 - Will computers in the future be fueled by spinach?

  • 07. October 2004 - If you want to know more about water molecule, visit this comprehensive site maintained by Martin Chaplin.

  • 20. July 2004 - Orbitron is a graphical gallery of atomic and molecular orbitals.

  • 09. July 2004 - By the end of this year Elsevier will launch a "competitor" to Web of Science called Scopus. The information available is quite sparse, here are some bits: Scopus News, Paula J. Hane, vnunet.

  • 29. June 2004 - New journal from ACS, Journal of Chemical Theory and Computation, will be published since January 2005. It will cover ab initio, DFT, QM/MM, etc.

  • 21. May 2004 - We invite you to our holiday lecture series Quantum theory of resonances.

  • 27. April 2004 - Stephen Wolfram's book New Kind of Science ia available online.

  • 30. March 2004 - Three weblogs on cheminformatics:Cosmas,,

  • 22. March 2004 - The sixth known phase of matter, fermonic condensate, has been prepared by Deborah S. Jin from the University of Colorado.

  • 15. March 2004 - Amber 8 has just been released.

  • 12. March 2004 - Version 3.2.1 of Gromacs has been released.

  • 09. January 2004 - ESCHER Next Generation (NG) is an enhanced version of the original ESCHER protein-protein automatic docking system. ESCHER NG has been released in its first version 1.0.

  • 05. January 2004 - New version (numbered 1.5.1) of Vega has been released.

  • 24. December 2003 - WebMO version 4.0, a World Wide Web-based interface to computational chemistry packages, has been officially released.

  • 18. December 2003 - X-Score, an empirical scoring function developed for protein-ligand binding affinity computation, has been released in its 1.2 version.

  • 04. December 2003 - RED is a program that automatically calculates 'RESP' and 'ESP' charges starting from an un-optimized PDB structure. Both Gaussian (or GAMESS) and RESP codes are needed.

  • 29. October 2003 - New version of PyMOL, PyMOL 0.92, is available. PyMOL is a Python-enhanced molecular graphics program capable of 3D visualization of proteins, small molecules, electron density, surfaces, and trajectories.

  • 20. October 2003 - Some chemists do even have a sense of humour. Molecules with Silly or Unusual Names is just a proof of it.

  • 12. October 2003 - Arguslab 3.1 - a molecular modeling program for Windows - is now available free of charge for academic users.

  • 08. October 2003 - Nobel Prize in Chemistry for 2003 was awarded for discoveries concerning channels in cell membranes with one half of the prize to P. Agre (US) and one half of the prize to R. MacKinnon (US).

  • 07. October 2003 - Nobel Prize in Physics for 2003 was awarded for pioneering contributions to the theory of superconductors and superfluids jointly to A. A. Abrikosov (US and Russia), V. L. Ginzburg (Russia), and A. J. Legett (US and UK).

  • 05. October 2003 - Version 2.30 of the computational chemistry display and analysis toolbox program gOpenMol is now available.

  • 02. October 2003 - GaussSum , a free parser for Gaussian output files, is available in the new version (0.4).

  • 24. September 2003 - Dave Young's Chemical Topics is a very good and informative site about computational chemistry.

  • 19. September 2003 - Never heard of muonium? The muonium atom (chemical symbol Mu) is composed of a positive muon as nucleus with a 1s ground-state electron. Learn more at the Muonium Data Base.

  • 16. September 2003 - AMBER Parameter Database keeps track of new parameters developed for the AMBER forcefield.

  • 09. September 2003 - A new release of the TINKER Molecular Modeling Package, version 4.1, is available from the Ponder Lab web site.

  • 03. September 2003 - Introduction to Relativistic Quantum Chemistry - lecture notes from Prof. Pekka Pyykkö.

  • 24. August 2003 - Nice Teaching Materials including "Intermolecluar Forces" and "Symmetry" lectures from A. J. Stone.

  • 18. August 2003 - EMSL Gaussian Basis Set Order Form is a very useful basis sets library for different ab initio programs (e.g. Gamess, Gaussian, molpro, Molcas, Turbomole and many more).

  • 13. August 2003 - An online text "An Overview of Molecular Forces in Relation to Protein Structure" may be found here.

  • 17. June 2003 - New version of VMD (Visual Molecular Dynamics), version 1.8.1, has been released.

  • 26. May 2003 - Einstein Archives Online provides the online access to approx. 900 digitized Albert Einstein's scientific and non-scientific manuscripts.

  • 07. April 2003 - New version, v 7.1, of Intel C++ and Fortran compilers is available.

  • 04. April 2003 - Dynamic Digital Depth with CAChe Group of Fujitsu demonstrated a use of DDD's TriDef Visualizer - a glasses-free stereoscopic 3D display - for molecular modeling applications.

  • 02. April 2003 - Internet Electronic Journal of Molecular Design is a free electronic journal publishing papers about computer-assisted molecular design applications in chemistry, biochemistry, biology, chemical and pharmaceutical industry.

  • 26. March 2003 - A new version of Gaussian, Gaussian 03, has been released. And it's bloody expensive.

  • 14. March 2003 - Fundamental math and physical constants, unit conversion, periodic table: Physics and Astronomy Reference.

  • 10. March 2003 - Schrödinger has released new versions of its products: FirstDiscovery 2.5, Jaguar 5.0, MacroModel 8.1, and Maestro 5.1.

  • 06. March 2003 - I have just found another interesting online book - Quantum Mechanics in Chemistry by Jack Simons and Jeff Nichols.

  • 03. March 2003 - The 9th Electronic Computational Chemistry Conference is now online!

  • 16. January 2003 - is a new site on Drug Design Resources.

  • 13. January 2003 - Some interesting quantum chemistry online books and texts are available in the Publication Series of the John von Neumann Institute for Computing.

  • 06. January 2003 - A list of the 125 most cited JASC publications is available.

  • 10. December 2002 - Researchers at the LANL and the University of California, San Diego, simulated full-system protein folding at the atomic-level. 18,000-atom computation was completed on 82 processors in six month.

  • 02. December 2002 - Intel released the 7.0 version of the C++ and Fortran compilers. The non-commercial version of Intel C++ Compiler 7.0 for Linux is available for download.

  • 25. November 2002 - TOP500 project maintains the list of the sites operating the 500 most powerful computer systems.

  • 21. November 2002 - Mosix is a clustering software allowing any size Linux cluster of x86 based workstations and servers to work like a single system. openMosix is its open-source alternative.

  • 18. November 2002 - IBM researchers have built and operated the world's smallest working computer circuits using a new approach in which individual molecules move across an atomic surface like toppling dominoes.

  • 13. November 2002 - Internet Archive Wayback Machine is a collection of archived Web pages, allowing users to revisit older copies of sites.

  • 23. October 2002 - MPQC is an open-source ab initio program written in C++. Check it out, it looks promising.

  • 17. October 2002 - Chemistry Preprint Server is an on-line archive of the latest research articles in the field of chemistry. Other preprint archives are listed here.

  • 09. October 2002 - The Nobel Prize in Chemistry for 2002 was awarded for the development of methods for identification and structure analyses of biological macromolecules (namely MS and NMR) to John B. Fenn (USA), Koichi Tanaka (Japan), and Kurt Wüthrich (Switzerland).

  • 08. October 2002 - The Royal Swedish Academy of Sciences has decided to award the Nobel Prize in Physics for 2002 to Raymond Davis Jr., Masatoshi Koshiba, and to Riccardo Giacconi for the pioneering contributions to astrophysics, in particular for the detection of cosmic neutrinos.

  • 04. October 2002 - The 2002 Ig Nobel Prize from chemistry has been awarded to Theo Gray of Wolfram Research for his Wooden Periodic Table Table. The Ig Nobel Prizes honor people whose achievements "cannot or should not be reproduced."

  • 03. October 2002 - CASP is the biennial competition, in which participants put their algorithms to the test by trying to predict the precise 3-D shape of target proteins. The submissions for CASP5 will be evaluated this fall.

  • 01. October 2002 - MIT has released first online lecture through their MIT OpenCourseWare initiative. There is only one lecture from chemistry at the moment, Physical Chemistry: Quantum Mechanics.

  • 30. September 2002 - I found another two interesting sites with online books: Biophysics Textbooks On-Line, and A molecular dynamics primer.

  • 29. September 2002 - Plenty of interesting mathematics textbooks are available on-line, you may find two comprehensive lists here and here.

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