Two-phase flow analogy as an effective boundary condition for modelling liquids at atomistic resolution

A hybrid Molecular Dynamics/Fluctuating Hydrodynamics framework based on the analogy with two-phase hydrodynamics has been extended to dynamically tracking the feature of interest at all-atom resolution. In the model, the hydrodynamics description is used as an effective boundary condition to close the molecular dynamics solution without resorting to standard periodic boundary conditions. The approach is implemented in a popular Molecular Dynamics package GROMACS and results for two biomolecular systems are reported. A small peptide dialanine and a complete capsid of a virus porcine circovirus 2 in water are considered and shown to reproduce the structural and dynamic properties compared to those obtained in theory, purely atomistic simulations, and experiment.

Current knowledge on the role of the inferior frontal gyrus in Theory of Mind - a commentary on Schurz and Tholen (2016)

Schurz and Tholen (2016) argue that common approaches to studying the neural basis of “theory of mind” (ToM) obscure a potentially important role for inferior frontal gyrus (IFG) in managing conflict between perspectives, and urge new work to address this question: “to gain a full understanding of the IFG's role in ToM, we encourage future imaging studies to use a wider range of control conditions.” (p332). We wholeheartedly agree, but note that this observation has been made before, and has already led to a programme of work that provides evidence from fMRI, EEG, and TMS on the role of IFG in managing conflict between self and other perspectives in ToM. We highlight these works, and in particular we demonstrate how careful manipulation within ToM tasks has been used to act as an internal control condition, wherein conflict has been manipulated within-subject. We further add to the discussion by framing key questions that remain regarding IFG in the context of these. Using limitations in the existing research, we outline how best researchers can proceed with the challenge set by Schurz and Tholen (2016).