Points for energy renovation (PointER): A point cloud dataset of a million buildings linked to energy features.

Rapid renovation of Europe's inefficient buildings is required to reduce climate change. However, evaluating buildings at scale is challenging because every building is unique. In current practice, the energy performance of buildings is assessed during on-site visits, which are slow, costly, and local.

Visual targeting one step before force plates has no effect on gait parameters in orthopaedic patients during level walking.

In clinical gait analysis, it is challenging to acquire usable force plate data for a patient in a limited amount of time. The aim of this study was to compare three measurement protocols, to investigate if any one of them was more time-efficient than the others at collecting kinetic data. Three conditions were compared for 15 orthopaedic patients: 1) approaching the force plate with four steps, 2) approaching the force plate with six steps, and 3) approaching the force plate with four steps while stepping on a target one step before the first force plate.

Calcaneus secundarius--a relevant differential diagnosis in ankle pain: a case report and review of the literature.

Introduction: Accessory ossicles of the foot are a common finding. Although mostly asymptomatic, they can gain clinical relevance by trauma or stress on the complex biomechanical system of the foot. There are few reports on the entity of symptomatic calcaneus secundarius.

The road not taken: a theoretical view of an unexpected cryptochrome charge transfer path.

Motivated by recent progress in electron paramagnetic resonance spectroscopy, we describe hole transfer along a chain of tryptophan amino acids within the cryptochrome protein of Synechocystis sp.: surprisingly, despite a close sequential and structural similarity to E. coli DNA photolyase, the charge transfer paths and the final sites of charge localization are different for these two enzymes.

Recent progress in biological charge transfer: theory and simulation.

In this contribution, we discuss three recent developments in atomistic biological charge transfer theory. First, in the context of Marcus' classical theory of charge transfer, key quantities of the theory such as driving forces and reorganization enthalpies are now accessible by thermodynamic integration schemes within standard molecular dynamics simulations at high accuracy. Second, direct simulations of charge transfer enable the computation of fast charge transfer reaction rates without having to resort to Marcus' theory.

Unexpected electron transfer in cryptochrome identified by time-resolved EPR spectroscopy.

Subtle differences in the local sequence and conformation of amino acids can result in diversity and specificity in electron transfer (ET) in proteins, despite structural conservation of the redox partners. For individual ET steps, distance is not necessarily the decisive parameter; orientation and solvent accessibility of the ET partners, and thus the stabilization of the charge-separated states, contribute substantially.

A theoretical study of pure and mixed caesium clusters and cluster ions, Cs(l)H(m)O(n)(0/+), l ≤ 5: geometry, energetics and photofragmentation.

Motivated by recent progress in the mass spectroscopy of the elementary reaction of alkali metals and water dispersed in ultracold helium nanodroplets (S. Müller et al., Phys.

Semiempirical configuration interaction calculations in biochemical environments: parametrization and application to γD-crystallin, an eye-lens protein.

We approach the problem of optical excitations in molecular aggregates in complex biochemical environments from a computational, all-atom perspective. The system is divided into a π orbital part described by a Pariser-Parr-Pople model with configuration interaction using singly excited Slater determinants (PPP-CIS). It is coupled to the protein and water charges of a classical force field.

The thermodynamics of charge transfer in DNA photolyase: using thermodynamic integration calculations to analyse the kinetics of electron transfer reactions.

DNA Photolyases are light sensitive oxidoreductases present in many organisms that participate in the repair of photodamaged DNA. They are capable of electron transfer between a bound cofactor and a chain of tryptophan amino acid residues. Due to their unique mechanism and important function, photolyases have been subject to intense study in recent times, with both experimental and computational efforts.