Perspective: Reference-Potential Methods for the Study of Thermodynamic Properties in Chemical Processes: Theory, Applications, and Pitfalls

In silico investigations of enzymatic reactions and chemicalreactionsin condensed phases often suffer from formidable computational costsdue to a large number of degrees of freedom and enormous importantvolume in phase space. Usually, accuracy must be compromised to tradefor efficiency by lowering the reliability of the Hamiltonians employedor reducing the sampling time. Reference-potential methods (RPMs)offer an alternative approach to reaching high accuracy of simulationwithout much loss of efficiency. In this Perspective, we summarizethe idea of RPMs and showcase some recent applications. Most importantly,the pitfalls of these methods are also discussed, and remedies tothese pitfalls are presented.

Automated summary

In silico investigations of enzymatic reactions and chemical reactions in condensed phases often require expensive computational resources due to the high number of degrees of freedom and large phase space. Reference-potential methods provide an alternative approach to achieve accurate simulations without significant loss of efficiency. This Perspective summarizes the concept of reference-potential methods, showcases recent applications, discusses pitfalls, and presents remedies.