Picosecond fluctuating protein energy landscape mapped by pressure–temperature molecular dynamics simulation

Microscopic statistical pressure fluctuations can, in principle, lead to corresponding fluctuations in the shape of a protein energy landscape. To examine this, nanosecond molecular dynamics simulations of lysozyme are performed covering a range of temperatures and pressures. The well known dynamical transition with temperature is found to be pressure-independent, indicating that the effective energy barriers separating conformational substates are not significantly influenced by pressure. In contrast, vibrations within substates stiffen with pressure, due to increased curvature of the local harmonic potential in which the atoms vibrate. The application of pressure is also shown to selectively increase the damping of the anharmonic, low-frequency collective modes in the protein, leaving the more local modes relatively unaffected. The critical damping frequency, i.e., the frequency at which energy is most efficiently dissipated, increases linearly with pressure. The results suggest that an invariant description of protein energy landscapes should be subsumed by a fluctuating picture and that this may have repercussions in, for example, mechanisms of energy dissipation accompanying functional, structural, and chemical relaxation

A historical account of how continental drift and plate tectonics provided the framework for our current understanding of palaeogeography

Palaeogeography is the cartographic representation of the past distribution of geographic features such as deep oceans, shallow seas, lowlands, rivers, lakes and mountain belts on palinspastically restored plate tectonic base maps. It is closely connected with plate tectonics which grew from an earlier theory of continental drift and is largely responsible for creating and structuring the Earth’s lithosphere. Today, palaeogeography is an integral part of the Earth sciences curriculum. Commonly, with some exceptions, only the most recent state of research is presented; the historical aspects of how we actually came to the insights which we take for granted are rarely discussed, if at all. It is remarkable how much was already known about the changing face of the Earth more than three centuries before the theory of plate tectonics, despite the fact that most of our present analytical tools or our models were unavailable then. Here, we aim to present a general conspectus from the dawn of ‘palaeogeography’ in the 16th century onwards. Special emphasis is given to innovative ideas and scientific milestones, supplemented by memorable anecdotes, which helped to advance the theories of continental drift and plate tectonics, and finally led to the establishment of palaeogeography as a recognized discipline of the Earth sciences

Modeling of electrons and photons beams of linear (planar) accelerator Elekta Synergy in modelling system PLUNC

The article presents the experience of creating a model of beam in the non-commercial 3D Plan-UNC radiation treatment planning system (PLUNC). The results of dosimetry for electron and photon beams of the Elekta Synergy linear accelerator are presented