The history of the Monte Carlo for complex chemical systems Towhee open source Monte
Carlo molecular simulation tool is discussed. A proof is given that the Widom insertion …

With the recent availability of high-resolution structural information for several key ion
channel proteins and large-scale computational resources, Molecular Dynamics has …

To deal with inhomogeneous diffusion coefficients of ions without altering the lattice spacing
in the kinetic lattice grand canonical Monte Carlo (KLGCMC) simulation, an algorithm that …

Flux between regions of different concentration occurs in nearly every device involving
diffusion, whether an electrochemical cell, a bipolar transistor, or a protein channel in a …

An algorithm in which kinetic lattice grand canonical Monte Carlo simulations are combined
with mean field theory (KLGCMC/MF) is presented to calculate ion currents in a model ion …

Regulation of biomolecular transport in cells involves intra-protein steps like gating and
passage through channels, but these steps are preceded by extra-protein steps, namely …

The goal of this project is to investigate fabrication approaches and structure-property
relationships of porous and flexible hierarchical hybrid solids suitable for advanced surface …

Flux between regions of different concentration occurs in nearly every device involving
diffusion, whether an electrochemical cell, a bipolar transistor, or a protein channel in a …

We outline the basic operational, structural and functional features of ion motive ATPases:
trans-membrane proteins central to biological functions of all animal cells. As an example …

Ion channel proteins are naturally occurring nanostructures that regulate the environment of
biological cells. The study of ion channels is particularly interesting to device engineers …