OpenScience / Software / Chemistry



LigBuilder

Posted on February 27, 2001 by Dan Gezelter

LigBuilder is a multiple-purposed program written for structure-based drug design procedure. Based on the three-dimensional structure of the target protein, it can automatically build ligand molecules within the binding pocket and subsequently screen them Find LigBuilder at: http://mdl.ipc.pku.edu.cn/drug_design/work/ligbuilder.html

Share
Posted in Biochemistry | Leave a comment

MOLMOL

Posted on February 27, 2001 by Dan Gezelter

MOLMOL is a molecular graphics program for displaying, analyzing, and manipulating the three-dimensional structure of biological macromolecules, with special emphasis on the study of protein or DNA structures determined by NMR. Find MOLMOL at: http://www.mol.biol.ethz.ch/wuthrich/software/molmol/

Share
Posted in Molecule Viewers and Editors | Leave a comment

gOpenMol

Posted on February 27, 2001 by Dan Gezelter

gOpenMol is the graphical interface into the OpenMol set of computational chemistry programs Find gOpenMol at: http://www.csc.fi/english/pages/g0penMol

Share
Posted in Molecule Viewers and Editors | Leave a comment

Lennard-Jones Gas Simulation

Posted on February 27, 2001 by Dan Gezelter

Lennard-Jones Gas Simulation Find Lennard-Jones Gas Simulation at: http://www.ibiblio.org/pub/Linux/science/chemistry/!INDEX.html

Share
Posted in Molecular Dynamics | Leave a comment

GDPC

Posted on February 27, 2001 by Dan Gezelter

gdpc is a program for visualising molecular dynamic simulations Find GDPC at: http://www.frantz.fi/software/gdpc.php

Share
Posted in Molecular Dynamics | Leave a comment

Gdis

Posted on February 26, 2001 by Dan Gezelter

Gdis is a GTK based program for the display of molecules. Find Gdis at: http://gdis.seul.org

Share
Posted in Molecule Viewers and Editors | Leave a comment

Cn3D

Posted on February 26, 2001 by Dan Gezelter

Cn3D is a helper application for your web browser that allows you to view 3-dimensional structures from NCBI’s Entrez retrieval service. Find Cn3D at: http://www.ncbi.nlm.nih.gov/Structure/CN3D/cn3d.shtml

Share
Posted in Molecule Viewers and Editors | Leave a comment

GAMMA

Posted on February 26, 2001 by Dan Gezelter

General Approach to Magnetic resonance Mathematical Analysis. Find GAMMA at: http://www.gamma.ethz.ch/index.html

Share
Posted in NMR | Leave a comment

ASAD

Posted on February 25, 2001 by Dan Gezelter

ASAD is a software package developed for creating and integrating chemistry schemes in atmospheric models without the need to write any FORTRAN code to solve the chemical rate equations. Find ASAD at: http://www.atm.ch.cam.ac.uk/acmsu/asad/index.html

Share
Posted in Atmospheric | Leave a comment

ChemSol

Posted on February 25, 2001 by Dan Gezelter

ChemSol is designed for the calculations of solvation free energies using the Langevin Dipoles (LD) solvation model, in which the solvent is approximated by polarizable dipoles fixed on a cubic grid. Find ChemSol at: http://laetro.usc.edu/chemsol/index.html

Share
Posted in Theoretical and Computational | Leave a comment