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ict:lab_workshop_on_cadd:day_1

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ict:lab_workshop_on_cadd:day_1 [2021/10/07 13:26] (current) hindiadmin
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 +---json
 +{
 +    "canonical":"lab_workshop_on_cadd:day_1",
 +    "title":"lab_workshop_on_cadd/day_1",
 +     "description":"lab_workshop_on_cadd/day_1"
 +}
 +---
  
 +
 +====== DAY 1 ======
 +
 +<WRAP center round box>
 +[[ict:lab_workshop_on_cadd:start|CADD WORKSHOP]] [[day_2|Day 2]] [[day_3|Day 3]]  [[day_4|Day 4]] 
 +</WRAP>
 +
 +
 +
 +1. Open Babel                   
 +http://openbabel.org/wiki/Main_Page
 +
 + 2. BuildQSAR                  
 +BuildQSAR is a free program designed to help the QSAR practitioner on the task of building and analyzing quantitative models through regression analysis. The main part of the program is a spreadsheet, in which the user can enter with the data set composed by the structure definition of the compounds, one or more types of biological activity values and many physicochemical properties.
 +
 +3. Pymol                
 +www.pymol.org
 +
 +4. MOPAC                                
 +http://openmopac.net/Download_MOPAC_Executable_Step2.html
 +
 +5. Marvin sketch:                    
 +https://chemaxon.com/products/marvin
 +
 +----------------------------------------------------------------------------------------------------
 +
 +ADF: Amsterdam Density Functional software  
 +SCM: Scientific Computing and Modeling  
 +URL: http://www.scm.com/
 +
 +Schrodinger
 +URL: http://www.schrodinger.com
 +
 +MedeA  
 +URL: http://www.materialsdesign.com
 +
 +Chem3D for Windows
 +URL:  http://www.cambridgesoft.com/
 +
 +WebMO & WebMO Pro   
 +URL: http://www.webmo.net/index.html
 +
 +JSmol (free) is a very popular versatile JAVA-based program that allows structures to be examined in detail, including molecular orbitals. If keyword HTML is used, MOPAC will write a simple web-page that can be opened using JSmol.  For examples, see Molecules, Solids, and Animations.  
 +http://jmol.sourceforge.net/
 +
 +Other GUIs for MOPAC2016™  (either untested or unsupported)
 +
 +Avogadro (free) is an excellent editor for preparing MOPAC input data-sets and for viewing results.   Runs on Windows, Mac, and Linux.
 +https://avogadro.cc/
 +
 +Molden (free) is a good pre/post processing program of molecular and electronic structure that runs on Windows, Mac, and Linux. Z-matrix editing of geometries.
 +http://www.cmbi.ru.nl/molden/molden.html
 +
 +MoCalc2012 (free) Graphical User Interface for MOPAC, GAMESS (US), Firefly and ORCA
 +http://sourceforge.net/projects/mocalc2012/
 +
 +Pcmodel by Serena Software is a pre/post processing program of molecular and electronic structure that runs on Windows, Linux, and Macintosh.
 +http://www.serenasoft.com/  http://www.serenasoft.com/prices.html
 +
 +MolWorks (free) is a molecular builder and pre/post interface to MOPAC and other programs. It runs on Windows, Linux, and Mac.
 +http://www.molworks.com/en/
 +
 +Winmostar (free for students) is a Japanese and English language pre/post processing program of molecular and electronic structure that runs on Windows.
 +http://winmostar.com/
 +
 +Facio (free)  is a 3D-Graphics program for molecular modeling and visualization of quantum chemical calculations. Facio is available only for Windows platform .
 +http://www1.bbiq.jp/zzzfelis/Facio.html
 +
 +HyperChem is a complete molecular modeling suite that runs under Windows and Mac. Allows editing, e.g. adding hydrogens.
 +http://www.hyper.com/
 +
 +AOMix (free) is software for molecular orbital (MO) analysis. It generates total, partial, and overlap population density-of-states (DOS) plots.
 +http://www.sg-chem.net/aomix/

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