Victor Cruces Chamorro

Introduction Click to copy section linkSection link copied! Effective inclusion of electronic polarization by charge scaling has been shown to improve the description of interactions of ions in aqueous environments without additional computational costs. (1−4) This so-called electronic continuum correction (ECC) can, in particular, fix overbinding pertinent to high charge density ions like lithium, calcium, magnesium, and others described by standard nonpolarizable force fields.

Abstract Recent advances in hydrodynamic theory have revealed the severe effect of periodic boundary conditions (PBCs) on the diffusive dynamics of lipid membranes in molecular dynamics simulations. Even when accounting for PBC effects, the corrected lipid diffusion coefficients often severely overshoot the experimental estimates. Here, we investigate the underlying reasons for the exaggerated dynamics, and suggest potential ways for improvement.

The functional properties of some biological ion channels and membrane transport proteins are proposed to exploit anion-hydrophobic interactions. Here, we investigate a chloride-pumping rhodopsin (ClR) as an example of a membrane protein known to contain a defined anion binding site composed predominantly of hydrophobic residues.