We study the behavior of two macroions with dissociable charge groups, regulated by local variables such as pH and electrostatic potential, immersed in a monovalent salt solution, considering cases where the net charge can either change sign or remain of the same sign depending on these local parameters. The charge regulation in both cases is described by the proper free-energy function for eac...

We assessed the relative merits of two approaches for including polarization effects in classical force fields for the sulfate anion. One of the approaches is the explicit shell model for atomic polarization and the other is an implicit dielectric continuum representation of the electronic polarization, wherein the polarizability density is spatially uniform. Both the solvation and ion associat...

A technology for optimization of potential parameters from condensed-phase simulations (POP) is discussed and illustrated. It is based on direct calculations of the derivatives of macroscopic observables with respect to the potential parameters. The derivatives are used in a local minimization scheme, comparing simulated and experimental data. In particular, we show that the Newton trust region...

Small organisms (e.g., bacteria) and artificial microswimmers move due to a combination of active swimming and passive Brownian motion. Considering a simplified linear three-sphere swimmer, we study how the swimmer size regulates the interplay between self-driven and diffusive behavior at low Reynolds number. Starting from the Kirkwood-Smoluchowski equation and its corresponding Langevin equati...

The peridynamic stress formula proposed by Lehoucq and Silling (2008) is cumbersome to be implemented in numerical computations. In this paper, we show that the tensor has exact mathematical expression as of first Piola–Kirchhoff static Virial originated from Irving–Kirkwood–Noll formalism (Irving Kirkwood, 1905; Noll, 1955) through Hardy–Murdoch procedure (Hardy, 1982; Murdoch, 1983), which of...

The concept of a spike triggered average will be familiar to many neurophysiologists. The first application in neurophysiology by Mendell and Henneman (1968, 1971) was used to examine the magnitude of monosynaptic excitatory postsynaptic potentials (EPSP) from muscle spindle Ia afferents onto homonymous motoneurons, which provided a major piece of evidence in the development of the size princip...