Solution electrostatics beyond pH: a coarse grained approach to ion specific interactions between macromolecules.

Ion Specific Hofmeister Effects Solution electrostatics beyond pH: a coarse grained approach to ion specific interactions between macromolecules

“Coarse Grained" Bead Modeling of Macromolecules Transport in Free Solution and in a Gel

The modeling of transport behavior of charged particles carried out in our laboratory is based on classical continuum electro kinetic theory. It is applied to a variety of systems from small electrolyte ions to macromolecules including peptides, DNA and nanoparticles. Systems range from weakly charged particles to highly charged ones. Transport properties studied include conductance, electropho...

Reintroducing explicit solvent to a solvent-free coarse-grained model.

A unique coarse-grained modeling scheme that combines a systematic, solvent-free multiscale coarse-graining algorithm for a complex macromolecule with an existing coarse-grained solvent model is proposed. We show that this procedure efficiently and reliably describes the interactions for complex macromolecules, using the specific example of dendrimers binding phenanthrenes in water. The experim...

A multiscale coarse-grained polarizable solvent model for handling long tail bulk electrostatics

A multiscale coarse-grained approach able to handle efficiently the solvation of microscopic solutes in extended chemical environment is described. That approach is able to compute readily and efficiently very long-range solute/solvent electrostatic microscopic interactions, up to the 1-μm scale, by considering a reduced amount of computational resources. All the required parameters are assigne...

Adaptive resolution simulation of salt solutions

We present an adaptive resolution simulation of aqueous salt (NaCl) solutions at ambient conditions using the adaptive resolution scheme. Our multiscale approach concurrently couples the atomistic and coarse-grained models of the aqueous NaCl, where water molecules and ions change their resolution while moving from one resolution domain to the other. We employ standard extended simple point cha...