Mixed quantum mechanics and molecular mechanics methods: Looking inside proteins

Abstract Mixed quantum mechanics and molecular mechanics (QM/MM) techniques, wherein the active site is treated with a robust ab initio quantum mechanics methodology and the remainder of the protein is modeled at the molecular mechanics level, offer a valuable tool for looking inside enzymes. We present here a short summary of recent QM/MM applications. We discuss the capabilities of this technology focusing in the main three steps when modeling enzymes: building a model, conformational sampling, and mapping the chemical process. © 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 315‐322 DOI: 10.1002/wcms.27 This article is categorized under: Structure and Mechanism > Computational Biochemistry and Biophysics