Introduction to the Empirical Valence Bond Approach

• Published in: Theory and Applications of the Empirical Valence Bond Approach pp. 27 - 61
• Main Authors: Duarte, Fernanda, Pabis, Anna, Kamerlin, Shina Caroline Lynn
• Format: Book Chapter
• Language: English
• Published: United Kingdom John Wiley & Sons, Incorporated 2017; John Wiley & Sons, Ltd
• Subjects: BIOLOGY, LIFE SCIENCES; CHEMISTRY; empirical valence bond approach; enzyme catalysis; multiscale simulations; valence bond theory
• ISBN: 9781119245391; 1119245397
• DOI: 10.1002/9781119245544.ch2

In this chapter we provide a historical overview of the use of both MO and VB methods in the context of (bio)molecular modeling, introducing the basic theoretical aspects of both approaches. Particular emphasis is put on the empirical incarnation of VB theory (EVB), following the overall theme of this book. Through illustrative examples, we demonstrate that the EVB approach is a powerful tool for studying challenging chemical processes both in the condensed phase and in enzymes. We discuss technical aspects of the EVB framework, as well as some recent developments and extensions of this approach. Finally, we finish this chapter with an overview of further opportunities for utilizing the EVB framework, in combination with other approaches, for the study of enzymatic reactions.