Introduction to Conformational Searching

Guilian Luchini from the Paton group at Colorado State University discusses the generation and analysis of conformations ensembles starting from simple 1-dimensional formats like SMILES using programs like RDKit, CREST and Macromodel. He compares the speed and accuracy of different approaches and provides some practical examples. To stay up to date with the NSF Center For Computer-Assisted Synthesis visit our website: ccas.nd.edu