Using Molecular Dynamics in the Study of Molecularly Imprinted Polymers

• 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.

Ämnesord

NATURVETENSKAP  -- Kemi -- Organisk kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Organic Chemistry (hsv//eng)

NATURVETENSKAP  -- Kemi -- Polymerkemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Polymer Chemistry (hsv//eng)

Nyckelord

Computational design

Molecular dynamics

Molecular Dynamics Simulation

Molecular imprinted polymer

Molecular Imprinting

Molecularly Imprinted Polymers

Prepolymerization mixture

Organic Chemistry

Organisk kemi

Publikations- och innehållstyp

ref (ämneskategori)

kap (ämneskategori)