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"We present a technique to distinguish valid from invalid data structure objects. The technique is based on building an artificial neural network, more precisely a binary classifier, and training it to identify valid and...

MolProbity is a structure-validation web service that provides broad-spectrum solidly based evaluation of model quality at both the global and local levels for both proteins and nucleic acids. It relies heavily on the po...

Map interpretation remains a critical step in solving the structure of a macromolecule. Errors introduced at this early stage may persist throughout crystallographic refinement and result in an incorrect structure. The n...

In this paper we are concerned with the practical issues of working with data sets common to finance, statistics, and other related fields. pandas is a new library which aims to facilitate working with these data sets an...

This thesis presents the development and simulation of a modular physically based thermal model of a building and a reversible R290 (propane) air-to-water heat pump, implemented in MATLAB/Simulink and Simscape. The work ...

Adequate initial configurations for molecular dynamics simulations consist of arrangements of molecules distributed in space in such a way to approximately represent the system's overall structure. In order that the simu...

CCP4mg is a project that aims to provide a general-purpose tool for structural biologists, providing tools for X-ray structure solution, structure comparison and analysis, and publication-quality graphics. The map-fittin...

High entropy alloys (HEAs) are barely 12 years old. The field has stimulated new ideas and has inspired the exploration of the vast composition space offered by multi-principal element alloys (MPEAs). Here we present a c...

The European demonstration fusion power plant (EU-DEMO) project intends to prove the commercial viability of nuclear fusion as a source of safe and clean energy. This fusion power plant will be fueled by a 1:1 deuterium-...

BACKGROUND: The Avogadro project has developed an advanced molecule editor and visualizer designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related are...

Background Metal-organic frameworks (MOFs) are made by linking inorganic and organic units by strong bonds (reticular synthesis). The flexibility with which the constituents’ geometry, size, and functionality can be va...

Economic theory has suffered in the past from a failure to state clearly its assumptions. Economists in building up a theory have often omitted to examine the foundations on which it was erected. This examination is, how...