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January
10th,
2005
Chemical Simulations has developed CSG-NMR,
a software system for the interpretation of one-dimensional proton NMR spectra. Chemical Simulations capability to fit complex splitting patterns accelerates the process of
natural and synthetic compound identification, structure elucidation, and the deconvolution of mixtures. Instead of using ab initio estimates for chemical
shifts and coupling constants to predict splitting patterns within spectra, CSG-NMR iteratively fits computed spectra to the target experimental spectrum until the scoring
function is optimized.
September
2nd,
2005
Chemical Simulations has completed
development of CSG-3D,
a software system for molecular mechanics, dynamics, and homology modeling. A companion product CSG-QM will follow, adding molecular quantum mechanics computations to
CSG-3D. January
6th, 2006
Chemical Simulations has completed proof of concept for CSG-QM, a software system for
quantum mechanical refinement of molecular structures.
All software and services are available exclusively from Chemical
Simulations.
For more information please contact:
Chemical Simulations Group
solutions@chemicalsimulations.com
phone: 781-278-0082
fax: 781-278-0083 |
