Using Molecular Dynamics in the Study of Molecularly Imprinted Polymers

Gustaf D Olsson; Jesper G Wiklander; Ian A Nicholls

doi:10.1007/978-1-0716-1629-1_21

Using Molecular Dynamics in the Study of Molecularly Imprinted Polymers

Methods Mol Biol. 2021:2359:241-268. doi: 10.1007/978-1-0716-1629-1_21.

Authors

Gustaf D Olsson¹, Jesper G Wiklander¹, Ian A Nicholls²

Affiliations

¹ Bioorganic & Biophysical Chemistry Laboratory, Department of Chemistry & Biomedical Sciences, Centre for Biomaterials Chemistry, Linnaeus University, Kalmar, Sweden.
² Bioorganic & Biophysical Chemistry Laboratory, Department of Chemistry & Biomedical Sciences, Centre for Biomaterials Chemistry, Linnaeus University, Kalmar, Sweden. ian.nicholls@lnu.se.

PMID: 34410675
DOI: 10.1007/978-1-0716-1629-1_21

Abstract

Molecular dynamics (MD) simulations of prepolymerization mixtures can provide detailed insights concerning the molecular-level mechanisms underlying the performance of molecularly imprinted polymers (MIPs) and can be used for the in silico screening of candidate polymer systems. Here, we describe the use of MD simulations of all-atom, all-component MIP prepolymerization mixtures and procedures for the evaluation of the simulation data using the Amber simulation software suite.

Keywords: Computational design; Molecular dynamics; Molecular imprinted polymer; Prepolymerization mixture.

MeSH terms

Molecular Dynamics Simulation
Molecular Imprinting*
Molecularly Imprinted Polymers

Substances

Molecularly Imprinted Polymers