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Articles

Mol* web molecular graphics engine

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By Alexander Rose, Research Collaboratory, Gianluca Tomasello
| Wiley Online Library Verified
1 INTRODUCTION Molecular data from biology, chemistry, and materials science is inherently 3D and often requires interactive visualization for analysis, exploration, and communication. Increasingly, this is done on the web, providing wide access, sharing, and collaboration.
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Q-score as a reliability measure for protein, nucleic acid and small-molecule atomic coordinate models derived from 3DEM maps

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By Research Collaboratory, New Brunswick
| Wiley Online Library Verified
In Supporting Information S2 we detail how we arrive at the following equations for characterizing Q-scores at different resolutions using the polynomial regression curve illustrated in Fig. 1: In equation (1), Q_mean represents the mean Q-score value as a function of reported resolution, d, as calculated by regression with the third-degree polynomial curve illustrated in Fig. 1. In equations (2), (3) and (4), offsets act to move the Q_mean curve up and down to three specific positions.
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Visualizing and analyzing 3D biomolecular structures using Mol* at RCSB.org: Influenza A H5N1 virus proteome case study

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By Sebastian Bittrich, Research Collaboratory, Alexander Rose, David Sehnal
| Wiley Online Library Verified
1 INTRODUCTION The volume and complexity of three-dimensional (3D) structure data for biological macromolecules (i.e., proteins, nucleic acids, carbohydrates, lipids, and their various complexes) is growing rapidly. At the time of writing, the Protein Data Bank or PDB (wwPDB consortium 2019) archives and makes available >230,000 3D biostructures, experimentally determined using macromolecular crystallography (MX), 3D electron microscopy (3DEM), or nuclear magnetic resonance (NMR) spectroscopy.
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