A coarse-grain force field based on quantum mechanics (CGq FF) for molecular dynamics simulation of poly(ethylene glycol)-block-poly(ε-caprolactone) (PEG-b-PCL) micelles-Reference-Cited by-同舟云学术

A coarse-grain force field based on quantum mechanics (CGq FF) for molecular dynamics simulation of poly(ethylene glycol)-block-poly(ε-caprolactone) (PEG-b-PCL) micelles

Published:2020 Issue:41 Volume:22 Page:24028-24040
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Sadeghi Maryam S.¹²³⁴⁵^ORCID,Moghbeli Mohammad Reza¹²³⁴⁵^ORCID,Goddard William A.⁶⁷⁸⁹^ORCID

Affiliation:

1. Smart Polymers and Nanocomposites Research Group

2. School of Chemical Engineering

3. Iran University of Science and Technology

4. Tehran 16846-13114

5. Iran

6. Materials and Process Simulation Center (MSC)

7. California Institute of Technology

8. Pasadena

9. USA

Abstract

Application of the novel quantum based coarse grained force field (CGq FF) for formation of a micelle from 250 chains of 2000 Dalton CG-MePEG₂₃-b-PCL₉ block copolymer in water at 310.15 K.

Funder

U.S. Department of Energy

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2020/CP/D0CP04364H

Reference59 articles.

1. Modeling and Simulations of Polymers: A Roadmap

2. Challenges in Multiscale Modeling of Polymer Dynamics

3. On Atomistic and Coarse-Grained Models for C60Fullerene

4. The MARTINI Force Field: Coarse Grained Model for Biomolecular Simulations

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