Characterizing the structure and properties of dry and wet polyethylene glycol using multi-scale simulations

Hybrid Atomistic and Coarse-Grained Molecular Dynamics Simulations of Polyethylene Glycol (PEG) in Explicit Water

(2016) Francesca Stanzione et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Indocyanine Green-Loaded Liposomes for Light-Triggered Drug Release

(2016) Tatu Lajunen et al.   MOLECULAR PHARMACEUTICS

Molecular dynamics simulation studies of hyperbranched polyglycerols and their encapsulation behaviors of small drug molecules

(2016) Chunyang Yu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Hydrogen bonding in DPD: application to low molecular weight alcohol–water mixtures

(2016) Gokhan Kacar et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Multi-scale simulations for predicting material properties of a cross-linked polymer

(2015) Gokhan Kacar et al.   COMPUTATIONAL MATERIALS SCIENCE

Hierarchical multi-scale simulations of adhesion at polymer–metal interfaces: dry and wet conditions

(2015) Gokhan Kacar et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Structure of a Thermoset Polymer near an Alumina Substrate as Studied by Dissipative Particle Dynamics

(2013) Gokhan Kacar et al.   Journal of Physical Chemistry C

A coarse-grained model for polyethylene glycol in bulk water and at a water/air interface

(2013) Khongvit Prasitnok et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Mesoscopic simulations for the molecular and network structure of a thermoset polymer

(2013) Gokhan Kacar et al.   Soft Matter

Polyethylene glycol aggregates in water formed through hydrophobic helical structures

(2012) Aziz Azri et al.   JOURNAL OF COLLOID AND INTERFACE SCIENCE

DPD Simulation of Protein Conformations: From α-Helices to β-Structures

(2012) Aleksey Vishnyakov et al.   Journal of Physical Chemistry Letters

Coarse-grained molecular models of water: a review

(2012) Kevin R. Hadley et al.   MOLECULAR SIMULATION

Coarse-grained models of water

(2012) Leonardo Darré et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

How PEGylation Enhances the Stability and Potency of Insulin: A Molecular Dynamics Simulation

(2011) Cheng Yang et al.   BIOCHEMISTRY

Synthesis and Properties of Star-Comb Polymers and Their Doxorubicin Conjugates

(2011) Bo Chen et al.   BIOCONJUGATE CHEMISTRY

Effect of Temperature on the Physico-Chemical Properties of a Room Temperature Ionic Liquid (1-Methyl-3-pentylimidazolium Hexafluorophosphate) with Polyethylene Glycol Oligomer

(2011) Tzi-Yi Wu et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Coarse-Grained Model for PEGylated Lipids: Effect of PEGylation on the Size and Shape of Self-Assembled Structures

(2011) Hwankyu Lee et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular dynamics predictions of thermal and mechanical properties of thermoset polymer EPON862/DETDA

(2011) Chunyu Li et al.   POLYMER

Polarizable Water Model for the Coarse-Grained MARTINI Force Field

(2010) Semen O. Yesylevskyy et al.   PLoS Computational Biology

A Coarse-Grained Model for Polyethylene Oxide and Polyethylene Glycol: Conformation and Hydrodynamics

(2009) Hwankyu Lee et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Synthesis and characterization of novel comb-type amphiphilic graft copolymers containing polypropylene and polyethylene glycol

(2009) Murat Balcı et al.   POLYMER BULLETIN

Multiscale simulation of soft matter systems – from the atomistic to the coarse-grained level and back

(2009) Christine Peter et al.   Soft Matter

Multiscale Simulation of Soft Matter: From Scale Bridging to Adaptive Resolution

(2007) Matej Praprotnik et al.   Annual Review of Physical Chemistry