Links to "supramolecular" books, structures , webpages,
and programs for equilibrium  calculations


Books / monographs

Effective Radii and Energy Increments for Intermolecular Interactions

 

Supramolecular Structures etc:

Supramolecular Structures
http://www.uni-saarland.de/fak8/schneider/Free!

3D Molecules (Supramol Chem., Steed- Atwood)
http://www.ch.kcl.ac.uk/supramol/3d.htmFree!

Cambridge Crystallographic Database CSD Licence required
http://www.ccdc.cam.ac.uk/Licence required , free tutorials etc

chemVISU (Fribourg) Visualization of molecules and chemical reactions.
http://sgich1.unifr.ch/visu.html Free!

("Brookhaven") Protein data bank Free!
http://www.pdb.mdc-berlin.de/pdb/ or http://rutgers.rcsb.org/pdb/

imb Image library of biological macromolecules Free!
http://www.imb-jena.de/IMAGE.html

ExPASy (Expert Protein Analysis System,Swiss- Protein, etc) free!
http://us.expasy.org/

Nucleic Acid database NDB Free!
http://ndb-mirror-2.rutgers.edu/

Pharmaka / 400.000 drugs 3D database, use Free!
to discover novel active compounds, use of 3D distance keys etc
http://dtp.nci.nih.gov/docs/3d_database/dis3d.html

Smell database Free!
http://mc2.cchem.berkeley.edu/Smells/

CH-pi interactions Free!
http://www.tim.hi-ho.ne.jp/dionisio/

 

Stability constants

Database of binding constants for cyclodextrin complexes
(Supplementary material from Kenneth A. Connors J.Pharm.Sci 1995, 84, 843:
http://www.uni-saarland.de/fak8/schneider/  at: Links/download

NIST Critical Stability Constants (metal complexes + pK), based on Martell and Smith:
http://www.nist.gov/srd/nist46.htm

IUPAC Stability Constants (metal complexes + pK):
http://www.iupac.org/projects/posters01/pettit01.pdf
PC databank: http://www.acadsoft.co.uk
 
 

Programs for equilibrium constant calculations:

EQUILIBRATE: http://equilibrate.homestead.com/files/index.html#info (for 1:1 eq. , including Scatchard, Kinetics, Graphic  Free!

BIOKIN: http://www.biokin.com/dynafit/examples/nuclease/output/index.htm (mostly enzyme kin, but als non-trivial equilibria; academic use Free!)

HYPERQUAD: http://www.chem.leeds.ac.uk/People/Peter_Gans/hq2000.htm

General fitting and graphing programs, particular good graphical output ,
necessary to write in equations,  for e.g. simple 1:1 stochiometries:
ORIGIN   http://www.originlab.com/
SIGMAPLOT  http://www.statsol.ie/sigmaplot/sigmaplot.htm

SPECFIT: http://www.bio-logic.fr/rapid-kinetics/specfit/index.html (very powerful for  equilibria and kinetics, incl. factor analysis etc , only demo free)

DATAN: http://www.multid.se/datan/datan.htm (multicomponent reactions, incl. PCA etc, free trial)

MINTEC: http://www.lwr.kth.se/English/OurSoftware/vminteq/index.htm Free!

CHEAQS: http://home-l1.tiscali.nl/~vdiest11/ (includes database, mostly inorganic material)

MATHTREK: http://www.mathtrek.com/ ( particular for  thermodynamics, Lite version almost free)

OPIUM: http://www.natur.cuni.cz/~kyvala/opium.html
 
 

Networks

GLOBAL SUPRAMOLECULAR CHEMISTRY NETWORK (GSCN)
http://www.gscn.org/

Who's Who of Dendrimer Research (mostly US groups)
http://grimace.ucsd.edu/dendrimer/dendrimer_who.html
see also http://www.chemie.uni-bonn.de/oc/ak_vo/front.htm

Links to Research Groups in Lanthanide & Transition Metal
Chelates/Luminescence, Photochemistry, Photophysics, Synthesis:
http://lanthanides.tripod.com/links.html

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