Theoretical and Computational Chemistry

Abstract

Computer-based and theoretical approaches to chemical problems can provide atomistic understanding of complex processes at the molecular level. Examples ranging from rates of ligand-binding reactions in proteins to structural and energetic investigations of diastereomers relevant to organo-catalysis are discussed in the following. They highlight the range of application of theoretical and computational methods to current questions in chemical research.

Keywords

• Globins
• Molecular dynamics simulations
• Organometallics
• Proton transfer
• Chemical reactions