Phase behavior and salt partitioning in polyelectrolyte complex coacervates

L Li, S Srivastava, M Andreev, AB Marciel… - …, 2018 - ACS Publications
Polyelectrolyte complexes are omnipresent both in nature and in the technological world,
including nucleotide condensates, biological marine adhesives, food stabilizers …

HOOMD-blue: A Python package for high-performance molecular dynamics and hard particle Monte Carlo simulations

JA Anderson, J Glaser, SC Glotzer - Computational Materials Science, 2020 - Elsevier
HOOMD-blue is a particle simulation engine designed for nano-and colloidal-scale
molecular dynamics and hard particle Monte Carlo simulations. It has been actively …

The martini model in materials science

R Alessandri, F Grünewald, SJ Marrink - Advanced Materials, 2021 - Wiley Online Library
The Martini model, a coarse‐grained force field initially developed with biomolecular
simulations in mind, has found an increasing number of applications in the field of soft …

Influence of ion solvation on the properties of electrolyte solutions

M Andreev, JJ de Pablo, A Chremos… - The Journal of Physical …, 2018 - ACS Publications
It is widely appreciated that the addition of salts to water leads to significant changes in the
thermodynamic and dynamic properties of these aqueous solutions that have great …

Coarse-grained residue-based models of disordered protein condensates: utility and limitations of simple charge pattern parameters

S Das, AN Amin, YH Lin, HS Chan - Physical Chemistry Chemical …, 2018 - pubs.rsc.org
Biomolecular condensates undergirded by phase separations of proteins and nucleic acids
serve crucial biological functions. To gain physical insights into their genetic basis, we study …

Prediction of the critical micelle concentration of nonionic surfactants by dissipative particle dynamics simulations

A Vishnyakov, MT Lee, AV Neimark - The journal of physical …, 2013 - ACS Publications
Micellization of surfactant solutions is a ubiquitous phenomenon in natural systems and
technological processes, and its theoretical description represents one of the cornerstone …

Molecular Dynamics Simulations of Sodium Dodecyl Sulfate Micelles in Water The Effect of the Force Field

X Tang, PH Koenig, RG Larson - The Journal of Physical …, 2014 - ACS Publications
Molecular dynamic (MD) simulations of preassembled sodium dodecyl sulfate (SDS)
micelles are carried out using three versions of GROMOS, as well as CHARMM36, OPLS …

Analytical formulation and field-theoretic simulation of sequence-specific phase separation of protein-like heteropolymers with short-and long-spatial-range …

J Wessén, S Das, T Pal, HS Chan - The Journal of Physical …, 2022 - ACS Publications
A theory for sequence-dependent liquid–liquid phase separation (LLPS) of intrinsically
disordered proteins (IDPs) in the study of biomolecular condensates is formulated by …

Air separation with graphene mediated by nanowindow-rim concerted motion

F Vallejos-Burgos, FX Coudert, K Kaneko - Nature communications, 2018 - nature.com
Nanoscale windows in graphene (nanowindows) have the ability to switch between open
and closed states, allowing them to become selective, fast, and energy-efficient membranes …

Viral genome structures are optimal for capsid assembly

JD Perlmutter, C Qiao, MF Hagan - elife, 2013 - elifesciences.org
Understanding how virus capsids assemble around their nucleic acid (NA) genomes could
promote efforts to block viral propagation or to reengineer capsids for gene therapy …