<abstract xmlns="http://www.w3.org/1999/xhtml">

<p>Molecular dynamics (MD) simulations are intensively used to obtain information on the microscopic behavior of a system and to evaluate certain properties which they determine at macroscopic level. But, as well as setting up an experiment in a “wet” laboratory, also setting up a simulation in a virtual enviroment implies many variables that influence the results. Two of the variables are the starting structure of the system and the water model in which it is solvated.</p>
<p>The present work aims to identify an optimal combination of this two variables able to reveal best the transition from an extended to a collapsed conformation for poly(n-isopropylacrylamide) (PNIPAM) thermoresponsive polymer.</p>
</abstract>

Molecular dynamics (MD) simulations are intensively used to obtain information on the microscopic behavior of a system and to evaluate certain properties which they determine at macroscopic level. But, as well as setting up an experiment in a “wet” laboratory, also setting up a simulation in a virtual enviroment implies many variables that influence the results. Two of the variables are the starting structure of the system and the water model in which it is solvated.
The present work aims to identify an optimal combination of this two variables able to reveal best the transition from an extended to a collapsed conformation for poly(n-isopropylacrylamide) (PNIPAM) thermoresponsive polymer.

The Influence of the Starting Structure and Water Model on the Conformation Transition of Poly(N-Isopropylacrylamide) Thermoresponsive Polymer - In Silico Studies

“Gheorghe Asachi” Technical University of Iasi

Department of Chemical and Geological Sciences

BULETINUL INSTITUTULUI POLITEHNIC DIN IAȘI. Secția Matematica. Mecanică Teoretică. Fizică

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Molecular dynamics (MD) simulations are intensively used to obtain information on the microscopic behavior of a system and to evaluate certain properties which...

The Influence of the Starting Structure and Water Model on the Conformation Transition of Poly(N-Isopropylacrylamide) Thermoresponsive Polymer - In Silico Studies

Published Online: Feb 10, 2023

Page range: 25 - 32

Received: Apr 14, 2022

Accepted: Apr 29, 2022

DOI: https://doi.org/10.2478/bipmf-2022-0007

Keywords
molecular dynamics simulation, thermoresponsive polymer, state transition

© 2022 Elena Simona Băcăiţă et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

The Influence of the Starting Structure and Water Model on the Conformation Transition of Poly(N-Isopropylacrylamide) Thermoresponsive Polymer - In Silico Studies

Published Online: Feb 10, 2023

Page range: 25 - 32

Received: Apr 14, 2022

Accepted: Apr 29, 2022

DOI: https://doi.org/10.2478/bipmf-2022-0007

Keywordsmolecular dynamics simulation, thermoresponsive polymer, state transition

© 2022 Elena Simona Băcăiţă et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Keywords
molecular dynamics simulation, thermoresponsive polymer, state transition