FastGrid is a fork of AutoGrid, which computes grid maps of interaction energies for various atom types around a macromolecule. These grid maps are then used by AutoDock docking calculations to determine the total interaction energy for a ligand with a macromolecule. FastGrid is meant to be a rep...

Linux4Chemistry is a project that consists of: (1) a database of chemistry software available for linux (2) a website to view and search it (3) Python code that powers (2) and verifies the data in (1)

Titrator solves aqueous chemical equilibrium problems, allowing the user to simulate complex biochemical, geochemical or environmental systems and to perform 'in silico' titration experiments. Titrator is intended primarily for teaching purposes, and suggested simulation exercises are available (Ed...

O projeto consiste em desenvolver um sistema computacional que realiza cálculos sobre fragmentações de elementos químicos conduzindo a valores simulados de coeficientes de partição de moléculas orgânicas. A necessidade em calcular-se o coeficiente de partição justifica-se em saber se uma molécula po...

This project is being done for a NFS grant. We are creating a relational database with molecules that may have been part of the origin of life. We are going to store information such as, the molecule name, structure, role in reactions, papers referencing the molecule, and more. There will be a cross...

This project aims to establish a standard in representing chemical knowledge. In particular, it aims to produce an ontology to represent chemical structure and to richly describe chemical properties, whether intrinsic or computed. Featured Articles: * [http://www.semanticuniverse.com/articles...

=Analýza protein-DNA interakcí= Požadavky: základní znalosti biochemie, znalost jazyka Python Více info na wiki [MisMas Mišmaš] Studium zákonitostí interakce mezi proteiny a nukleovými kyselinami je důležité pro pochopení takových fundamentálních procesů, jako je např. replikace, transkripce,...

*this project has been orphaned, if you want to adopt this project, please mail me or leave an issue in issues* calculation Hirshfeld charge from gaussian's fchk file. = NOTES = * when use it under win32, keep all the .data file under your working directory. = NEWS = == Version 0.2.3 (2...

QSAR !DataBank (or QsarDB for short, or QDB for the shortest) is an emerging proposal for the electronic organization and archiving of QSAR/QSPR model information. The QsarDB specification is available at http://www.qsardb.org

A flashcard system for learning organic chemistry, written in Flash