Dr. Lance Westerhoff will be presenting the Company’s recent work in Protein/Protein QM-based interaction profiling at the 2011 Tripos Science Summit at the The Union League of Philadelphia on 140 South Broad Street in Philadelphia, PA.
Title: Computational alanine scanning with linear scaling semi-empirical quantum mechanical methods
Abstract: Alanine scanning is a powerful experimental tool for understanding the key interactions in protein-protein interfaces. Linear scaling semi-empirical quantum mechanical calculations are now sufficiently fast and robust to allow meaningful calculations on large systems such as proteins, RNA and DNA. In particular, they have proven useful in understanding protein-ligand interactions. Here we ask the question: can these methods developed for protein-ligand scoring be useful for computational alanine scanning? And discuss the method we’ve implemented within QuantumBio’s linear scaling, protein-QM toolkit (libQB) and DivCon Discovery Suite (including assorted bindings). With this interface in place, one can prepare the system for treatment, monitor and run the QM-based simulation, and finally visualize and analyze the results.