CO migration in native and mutant myoglobin: atomistic simulations for the understanding of protein function

Molecular dynamics simulations of the events after the photodissociation of CO in the myoglobin mutant L29F in which leucine is replaced by phenylalanine are reported. Using both classical and mixed quantum-classical molecular dynamics calculations, we observed the rapid motion of CO away from the distal heme pocket to other regions of the protein, in agreement with recent experimental results. The experimentally observed and calculated infrared spectra of CO after dissociation are also in good agreement. We compared the results with data from simulations of WT myoglobin. As the time resolution of experimental techniques is increased, theoretical methods and models can be validated at the atomic scale by direct comparison with experiment.

Helga's dune: 40 years of dune dynamics in the Namib Desert

The dynamics of a small linear dune on the northern margin of the Namib Sand Sea have been monitored using erosion pins placed at the dune tip since 1969. GPS measurements of these pins enabled estimation of the rates of advance and lateral migration of the dune. The average rate of advance of the dune tip over the period 1969–2012 was 1.99 m yr–1 towards 015°. Rates of advance and lateral movement varied over the period of monitoring, with a decrease in rates of advance by a factor of 50%, but an increase in the rate of lateral movement. Changes in dune behavior appear to be related to changes in wind regime and the vegetation cover of the interdune area, as a result of increased rainfall in recent years. This study demonstrates the dynamic nature of the tip of this dune and its sensitivity to changes in winds and sand supply.

Pulsating equilibria: stability through migration

This paper is to present a model of spatial equilibrium using a nonlinear generalization of Markov-chain type model, and to show the dynamic stability of a unique equilibrium. Even at an equilibrium, people continue to migrate among regions as well as among agent-types, and yet their overall distribution remain unchanged. The model is also adapted to suggest a theory of traffic distribution in a city.

Repulsion-induced surface-migration, by ballistics and bounce

The motion of adsorbate molecules across surfaces is fundamental to self-assembly, material growth, and heterogeneous catalysis. Recent Scanning Tunneling Microscopy studies have demonstrated the electron-induced long-range surface-migration of ethylene, benzene, and related molecules, moving tens of Angstroms across Si(100). We present a model of the previously unexplained long-range recoil of chemisorbed ethylene across the surface of silicon. The molecular dynamics reveal two key elements for directed long-range migration: first ‘ballistic’ motion that causes the molecule to leave the ab initio slab of the surface traveling 3–8 Å above it out of range of its roughness, and thereafter skipping-stone ‘bounces’ that transport it further to the observed long distances. Using a previously tested Impulsive Two-State model, we predict comparable long-range recoil of atomic chlorine following electron-induced dissociation of chlorophenyl chemisorbed at Cu(110)