@inbook{5feedc78cd994592b462d338c6190514,
title = "Practical Aspects of Multiscale Classical and Quantum Simulations of Enzyme Reactions",
abstract = "This chapter aims to present some basic multiscale approaches available for enzyme simulations, and to point out practical details and pitfalls that are not often discussed in the literature, but can greatly influence the outcome of any in silico enzyme study. We cover principle methodological steps of multiscale studies of general enzyme reactions. This includes choice of starting structures, boundary conditions, potential energy surfaces, reaction coordinates, simulation methods, as well as the choice of method for the treatment of nuclear quantum effects. Together, these and additional steps are crucial for the success of enzyme-modeling projects and should be considered prior to embarking on multiscale modeling.",
keywords = "Enzyme modeling, Multiscale modeling, Nuclear quantum effect, Path-integral, Potential energy surface, Quantum mechanics-molecular mechanics",
author = "M. Dixit and S. Das and Mhashal, {A. R.} and R. Eitan and Major, {D. T.}",
note = "Publisher Copyright: {\textcopyright} 2016 Elsevier Inc.",
year = "2016",
doi = "https://doi.org/10.1016/bs.mie.2016.05.046",
language = "الإنجليزيّة",
isbn = "9780128053478",
series = "Methods in Enzymology",
publisher = "Academic Press Inc.",
pages = "251--286",
editor = "Voth, {Gregory A.}",
booktitle = "Methods in Enzymology",
address = "الولايات المتّحدة",
}