WebWikipedia chemical structure explorer. PDB explorer. Virtual combinatorial library. E lectronic laboratory notebook (ELN) : www.c6h6.org . Want to create tools by yourself ? Just LOGIN (using a Gmail account) and you will be able to edit and save the views from the "View Manager" button. Check simple views in "Tutorial -> Introduction"

WebQuantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry.Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory (DFT), molecular mechanics or semi-empirical quantum chemistry methods.The programs include both …

Webこの一つの例がCharmm 19力場である。 極性水素は通常モデルに保持される。 これは水素結合の適切な取扱いが水素結合ドナー基とアクセプター基との間の指向性と静電相互作用のかなり正確な記述を必要とするためである。

WebBIOVIA is a software company headquartered in the United States, with representation in Europe and Asia.It provides software for chemical, materials and bioscience research for the pharmaceutical, biotechnology, consumer packaged goods, aerospace, energy and chemical industries.. Previously named Accelrys, it is a wholly owned subsidiary of …

WebMartin Karplus (born March 15, 1930) is an Austrian and American theoretical chemist.He is the Director of the Biophysical Chemistry Laboratory, a joint laboratory between the French National Center for Scientific Research and the University of Strasbourg, France.He is also the Theodore William Richards Professor of Chemistry, emeritus at Harvard University.

WebThe Berkeley Open Infrastructure for Network Computing (BOINC, pronounced / b ɔɪ ŋ k / – rhymes with "oink") is an open-source middleware system for volunteer computing (a type of distributed computing). Developed originally to support SETI@home, it became the platform for many other applications in areas as diverse as medicine, molecular biology, …

WebThe simplified molecular-input line-entry system (SMILES) is a specification in the form of a line notation for describing the structure of chemical species using short ASCII strings.SMILES strings can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the molecules.. The original …

WebMartin Karplus (* 15.März 1930 in Wien) ist ein US-amerikanischer theoretischer Chemiker österreichischer Herkunft. Am 9. Oktober 2013 wurde ihm gemeinsam mit Michael Levitt und Arieh Warshel „für die Entwicklung von Multiskalenmodellen für komplexe chemische Systeme“ der Nobelpreis für Chemie zuerkannt.

WebProtein design is the rational design of new protein molecules to design novel activity, behavior, or purpose, and to advance basic understanding of protein function. Proteins can be designed from scratch (de novo design) or by making calculated variants of a known protein structure and its sequence (termed protein redesign).Rational protein design …

WebStandard and reactive CHARMM force fields; molecular modeler (carbon nanomaterials, biomolecules, nanocrystals); explicit library of examples Proprietary, free trial available MBN Research Center: MDynaMix: No No No Yes No No No No No Parallel MD Free open source GNU GPL: Stockholm University: MOE: Yes Yes