Accelrys Inc

David J. Edwards, Accelrys Inc, 10188 Telesis Court, Suite 100, San Diego, CA 92121, USA. (dje accelrys.com). 

Materials Studio Getting Started, Accelrys Inc., San Diego (2002)... 

Density functional theory has been extensively used to calculate vibrational properties of minerals and other crystalline phases in addition to molecules and molecule-like substances. This method has recently begun to be used to calculate isotope fractionation factors (Schauble et al. in press Anbar et al. in press), and shows great potential for future research. Programs such as ABINIT (Gonze et al. 2002), pwSCF (Baroni et al. 2001)—both freely available—and the commercial package CASTEP (Accelrys, Inc.) can be used to calculate vibrational properties of crystals. 

Now Accelrys, Inc., A wholely owned subsidiary of Pharmacopeia, 9685 Scranton Road, San Diego, CA, 92121-93752. 

Pipeline Pilot distributed by Accelrys Inc. can be used to enumerate libraries defined either by reactions or by Markush structures http //accelrys.com/resource-center/case-studies/enumeration.html, last accessed February, 2010. 

Two examples Mobius from Coa-lesix, Inc. A GA driven, R-group based compound/library design tools (http //www.coalesix.com/FAQ.html) and C2-LibX from Accelrys, Inc. contains a GA based library design module (more from http //accelrys.com/ ). 

Computational simulation was performed with Cerius2 (Accelrys Inc., San Diego, CA, and Cambridge, UK). The conformation depicted in Figure 6.2 was obtained using a... 

Cerius2 Users Guide and Materials Studio 2.1.5 Users Guide for CASTEP, MSI and Accelrys Inc., 2000-2002. 

The CAP (Chemicals Available for Purchase) database is a compilation of commercially available compounds from all major vendors. This electronic catalogue is maintained by Accelrys Inc. in several formats [94] and contains more than 1.6 million unique entries. 

We would like to thank Dr. Remy Hoffmann (Accelrys SARL, France) for his support in the generation of the new mGlu4 pharmacophore model and his insightful remarks on the manuscript This work was supported by the Agence Nationale de la Recherche Technique and Accelrys, Inc. (CIFRE grant No. 738/2002). 

The 2D structures of ISIS draw can be transformed into the 3D structures by WebLab Viewer Lite, which can be downloaded free for academic use from Accelrys Inc. at http //www.accelrys.com/viewer/viewlite/index.html Select Download View-... 

Accelrys, Inc. http //www.accelrys.com Cerius2, Insight II, QUANTA... 

Discovery/Insightll was a software formerly distributed by Accelrys Inc. San Diege, CA. 

---