Lisa E. Felberg

TL;DR: The Adaptive Poisson-Boltzmann Solver (APBS) as mentioned in this paper was developed to solve the equations of continuum electrostatics for large biomolecular assemblages that has provided impact in the study of a broad range of chemical, biological, and biomedical applications.

TL;DR: The Adaptive Poisson-Boltzmann Solver (APBS) as mentioned in this paper was developed to solve the equations of continuum electrostatics for large biomolecular assemblages that have provided impact in the study of a broad range of chemical, biological and biomedical applications.

TL;DR: Using molecular dynamics simulations, the phase behavior of water confined between flexible and rigid graphene sheets as a function of the in-plane density, ρ2D, is compared to find that both cases show commensurate mono-, bi-, and trilayered states; however, the water phase in those states and the transitions between them are qualitatively different for the rigid and flexible cases.

TL;DR: By pairing diffusion measurements and simulations with residence times, this study was able to understand the interplay between short-time and long-time dynamics with ionic conductivity and the effect of CO2 on ionic Conductivity in ammonium hydroxide solutions.

TL;DR: The PB‐AM software package is presented, a fully analytical solution to the linearized PB equation, for molecules represented as non‐overlapping spherical cavities, and can be refactored as a many‐body expansion to explore 2‐ and 3‐body polarization.