We are currently developing an integrated modular system, an Organic Chemistry Science Gateway, that will enable researchers to rationalise and predict the outcomes of various synthetic organic chemistry reactions by performing an automated computational analysis in silico. With this system, synthetic users will be able to access, validate and visualise computed chemical reactions and their parameters using any device and from any location in the world as it uses open source components.
The first module of our system is able to rationalise and predict the relative reactivity of aromatic compounds in lithiation reactions and the regioselectivity of subsequent quenching by electrophiles. In its core, it employs Density Functional Theory (DFT) level calculations. See our recent publication.
To use our free system, please visit: leyscigateway.ch.cam.ac.uk. For any technical queries, special requests and to discuss any potential collaborative projects, please contract Dr Mikhail Kabeshov (firstname.lastname@example.org). A short video guide explaining how to use the system is provided below. There is also User Guide.
Development of a web-based platform for studying lithiation reactions in silico M.A. Kabeshov, E. Sliwinski, D.E. Fitzpatrick, B. Musio, J.A. Newby, W.D.W. Blaylock, S.V. Ley Chem. Commun. 2015, 51, 7172-7175