"Linking the power and transport sectors-Part 1" describes the general principle of "sector coupling" (SC), develops a working definition intended of the concept to be of utility to the international scientific community, contains a literature review that provides an overview of relevant scientific papers on this topic and conducts a rudimentary analysis of the linking of the power and transport sectors on a worldwide, EU and German level. The aim of this follow-on paper is to outline an approach to the modelling of SC. Therefore, a study of Germany as a case study was conducted. This study assumes a high share of renewable energy sources (RES) contributing to the grid and significant proportion of fuel cell vehicles (FCVs) in the year 2050, along with a dedicated hydrogen pipeline grid to meet hydrogen demand. To construct a model of this nature, the model environment "METIS" (models for energy transformation and integration systems) we developed will be described in more detail in this paper. Within this framework, a detailed model of the power and transport sector in Germany will be presented in this paper and the rationale behind its assumptions described. Furthermore, an intensive result analysis for the power surplus, utilization of electrolysis, hydrogen pipeline and economic considerations has been conducted to show the potential outcomes of modelling SC. It is hoped that this will serve as a basis for researchers to apply this framework in future to models and analysis with an international focus.

The usage of renewable energy sources (RESs) to achieve greenhouse gas (GHG) emission reduction goals requires a holistic transformation across all sectors. Due to the fluctuating nature of RESs, it is necessary to install more wind and photovoltaics (PVs) generation in terms of nominal power than would otherwise be required in order to ensure that the power demand can always be met. In a near fully RES-based energy system, there will be times when there is an inadequate conventional load to meet the overcapacity of RESs, which will lead to demand regularly being exceeded and thereby a surplus. One approach to making productive use of this surplus, which would lead to a holistic transformation of all sectors, is "sector coupling" (SC). This paper describes the general principles behind this concept and develops a working definition intended to be of utility to the international scientific community. Furthermore, a literature review provides an overview of relevant scientific papers on the topic. Due to the challenge of distinguishing between papers with or without SC, the approach adopted here takes the German context as a case study that can be applied to future reviews with an international focus. Finally, to evaluate the potential of SC, an analysis of the linking of the power and transport sectors on a worldwide, EU and German level has been conducted and is outlined here.

The Collaborative Computational Project No. 4 (CCP4) is a UK-led international collective with a mission to develop, test, distribute and promote software for macromolecular crystallography. The CCP4 suite is a multiplatform collection of programs brought together by familiar execution routines, a set of common libraries and graphical interfaces. The CCP4 suite has experienced several considerable changes since its last reference article, involving new infrastructure, original programs and graphical interfaces. This article, which is intended as a general literature citation for the use of the CCP4 software suite in structure determination, will guide the reader through such transformations, offering a general overview of the new features and outlining future developments. As such, it aims to highlight the individual programs that comprise the suite and to provide the latest references to them for perusal by crystallographers around the world.

No abstract

Recent developments in cryogenic electron microscopy (cryo-EM) have enabled structural studies of large macromolecular complexes at resolutions previously only attainable using macromolecular crystallography. Although a number of methods can already assist in de novo building of models into high-resolution cryo-EM maps, automated and reliable map interpretation remains a challenge. Presented here is a systematic study of the accuracy of models built into cryo-EM maps using ARP/wARP. It is demonstrated that the local resolution is a good indicator of map interpretability, and for the majority of the test cases ARP/wARP correctly builds 90% of main-chain fragments in regions where the local resolution is 4.0 Å or better. It is also demonstrated that the coordinate accuracy for models built into cryo-EM maps is comparable to that of X-ray crystallographic models at similar local cryo-EM and crystallographic resolutions. The model accuracy also correlates with the refined atomic displacement parameters.