Multiscale simulations of the structure and dynamics of stereoregular poly(methyl methacrylate)s

Equilibration of High Molecular Weight Polymer Melts: A Hierarchical Strategy

(2014) Guojie Zhang et al.   ACS Macro Letters

Going Backward: A Flexible Geometric Approach to Reverse Transformation from Coarse Grained to Atomistic Models

(2013) Tsjerk A. Wassenaar et al.   Journal of Chemical Theory and Computation

A Combined Scheme for Systematically Coarse-Graining of Stereoregular Polymer Blends

(2013) Chaofu Wu   MACROMOLECULES

Time versus temperature rescaling for coarse grain molecular dynamics simulations

(2012) J. B. Accary et al.   JOURNAL OF CHEMICAL PHYSICS

Chemically transferable coarse-grained potentials from conditional reversible work calculations

(2012) E. Brini et al.   JOURNAL OF CHEMICAL PHYSICS

Coarse-Grained Modeling of Polystyrene in Various Environments by Iterative Boltzmann Inversion

(2012) Beste Bayramoglu et al.   MACROMOLECULES

Stereochemical errors and their implications for molecular dynamics simulations

(2011) Eduard Schreiner et al.   BMC BIOINFORMATICS

From Coarse Grained to Atomistic: A Serial Multiscale Approach to Membrane Protein Simulations

(2011) Phillip J. Stansfeld et al.   Journal of Chemical Theory and Computation

Competitive absorption of epoxy monomers on carbon nanotube: A molecular simulation study

(2011) Chaofu Wu   JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS

A Simple Reverse Mapping Procedure for Coarse-Grained Polymer Models with Rigid Side Groups

(2011) Azadeh Ghanbari et al.   MACROMOLECULES

Construction and Validation of All-Atom Bulk-Phase Models of Amorphous Polymers Using the TIGER2/TIGER3 Empirical Sampling Method

(2011) Xianfeng Li et al.   MACROMOLECULES

Single Chain Dynamic Structure Factor of Poly(ethylene oxide) in Dynamically Asymmetric Blends with Poly(methyl methacrylate). Neutron Scattering and Molecular Dynamics Simulations

(2011) Martin Brodeck et al.   MACROMOLECULES

Conditional reversible work method for molecular coarse graining applications

(2011) Emiliano Brini et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Hybrid simulations: combining atomistic and coarse-grained force fields using virtual sites

(2011) Andrzej J. Rzepiela et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Fine-graining without coarse-graining: an easy and fast way to equilibrate dense polymer melts

(2009) Paola Carbone et al.   FARADAY DISCUSSIONS

PACKMOL: A package for building initial configurations for molecular dynamics simulations

(2009) L. Martínez et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A Molecular View of Dynamic Responses When Mixing Poly(ethylene oxide) and Poly(methyl methacrylate)

(2009) Chunxia Chen et al.   MACROMOLECULES

Backmapping coarse-grained polymer models under sheared nonequilibrium conditions

(2009) Xiaoyu Chen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A systematic procedure to build a relaxed dense-phase atomistic representation of a complex amorphous polymer using a coarse-grained modeling approach

(2009) Xianfeng Li et al.   POLYMER

Predicting polymer dynamics at multiple length and time scales

(2009) Vagelis A. Harmandaris et al.   Soft Matter

Comparison of explicit atom, united atom, and coarse-grained simulations of poly(methyl methacrylate)

(2008) Chunxia Chen et al.   JOURNAL OF CHEMICAL PHYSICS

Fast dynamics in coarse-grained polymer models: The effect of the hydrogen bonds

(2008) Hossein Ali Karimi-Varzaneh et al.   JOURNAL OF CHEMICAL PHYSICS

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation

Large-Scale Molecular Dynamics Simulations of Self-Assembling Systems

(2008) M. L. Klein et al.   SCIENCE