The QSAR and Modelling Society
- The International QSAR Society. Multivariate statistical modelling, molecular modelling, and computer-aided drug design.
- http://www.qsar.org/

Molecular Modeling Group (RSC)
- One of the Specialist Interest Groups of the Royal Society of Chemistry. Links to research groups, meeting reports, software archives, selected articles.
- http://www.rsc.org/Membership/Networking/InterestGroups/MolecularModelling/

UKCP - United Kingdom Car-Parrinello Consortium
- Association of research groups collaborating on the first-principles computer simulation of condensed matter. Provides the CASTEP code to academics in the UK. Organization, publications, calendar, jobs, and support.
- http://www.cse.clrc.ac.uk/cmg/NETWORKS/UKCP/

AIChE Computational Molecular Science and Engineering Forum
- A unit of the American Institute of Chemical Engineers. Includes a listing of academic researchers and information on conferences sponsored or co-sponsored by the forum.
- http://www.ecs.umass.edu/che/am3/AIChE.html

ACS Division of Computers in Chemistry
- A unit of the American Chemical Society. Includes newsletters, programs of past and future division meetings, and information on awards presented by the division.
- http://membership.acs.org/C/COMP/