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Macromolecular X-ray crystallography is routinely applied to understand biological processes at a molecular level. However, significant time and effort are still required to solve and complete many of these structures be...

SIR 97 is the integration of two programs, SIR 92 and CAOS , the first devoted to the solution of crystal structures by direct methods, the second to refinement via least-squares–Fourier procedures. Several new feature...

UCSF ChimeraX is the next-generation interactive visualization program from the Resource for Biocomputing, Visualization, and Informatics (RBVI), following UCSF Chimera. ChimeraX brings (a) significant performance and gr...

We propose a flexible technique to easily calibrate a camera. It only requires the camera to observe a planar pattern shown at a few (at least two) different orientations. Either the camera or the planar pattern can be f...

ColabFold offers accelerated prediction of protein structures and complexes by combining the fast homology search of MMseqs2 with AlphaFold2 or RoseTTAFold. ColabFold's 40-60-fold faster search and optimized model utiliz...

UNLABELLED: Parallel heatmaps with carefully designed annotation graphics are powerful for efficient visualization of patterns and relationships among high dimensional genomic data. Here we present the ComplexHeatmap pac...

Coot is a molecular-graphics application for model building and validation of biological macromolecules. The program displays electron-density maps and atomic models and allows model manipulations such as idealization, r...

The VideoToolbox is a free collection of two hundred C subroutines for Macintosh computers that calibrates and controls the computer-display interface to create accurately specified visual stimuli. High-level platform-in...

Image-to-image translation is a class of vision and graphics problems where the goal is to learn the mapping between an input image and an output image using a training set of aligned image pairs. However, for many tasks...

The objective of this research is to develop a tool for the generation of 3D objects modeled with flexible materials, with visco-elastic or inelastic characteristics, similar to the plasticine. It is desirable to priorit...

A description and justification of the EXPGUI program is presented. This program implements a graphical user interface and shell for the GSAS single-crystal and Rietveld package. Use of the Tcl/Tk scripting language allo...

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VESTA is a three-dimensional visualization system for crystallographic studies and electronic state calculations. It has been upgraded to the latest version, VESTA 3 , implementing new features including drawing the exte...

The WinGX suite provides a complete set of programs for the treatment of small-molecule single-crystal diffraction data, from data reduction and processing, structure solution, model refinement and visualization, and met...

Consistency of image edge filtering is of prime importance for 3D interpretation of image sequences using feature tracking algorithms. To cater for image regions containing texture and isolated features, a combined corne...

The previously developed particle mesh Ewald method is reformulated in terms of efficient B-spline interpolation of the structure factors. This reformulation allows a natural extension of the method to potentials of the ...

We assess various approximate forms for the correlation energy per particle of the spin-polarized homogeneous electron gas that have frequently been used in applications of the local spin density approximation to the exc...

We present the first public version (v0.2) of the open-source and community-developed Python package, Astropy. This package provides core astronomy-related functionality to the community, including support for domain-spe...

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...

Recent methods for learning vector space representations of words have succeeded in capturing fine-grained semantic and syntactic regularities using vector arith-metic, but the origin of these regularities has remained o...

Materias / palabras clave: Maxima and minima; Computer science; Robustness (evolution); Image registration; Artificial intelligence; Global optimization; Interpolation (computer graphics); Optimization problem; Computer vision; Motion (physics); A...

Materias / palabras clave: Maxima and minima; Computer science; Robustness (evolution); Image registration; Artificial intelligence; Interpolation (computer graphics); Global optimization; Computer vision; Optimization problem; Motion (physics); A...

The MOLSCRIPT program produces plots of protein structures using several different kinds of representations. Schematic drawings, simple wire models, ball-and-stick models, CPK models and text labels can be mixed freely. ...

We present a new algorithm, called marching cubes, that creates triangle models of constant density surfaces from 3D medical data. Using a divide-and-conquer approach to generate inter-slice connectivity, we create a cas...