Journal ArticleDOI
The Protein Data Bank.
Helen M. Berman,Tammy Battistuz,Talapady N. Bhat,Wolfgang F. Bluhm,Philip E. Bourne,Philip E. Bourne,Kyle Burkhardt,Zukang Feng,Gary L. Gilliland,Lisa Iype,Shri Jain,Phoebe Fagan,Jessica Marvin,David Padilla,Veerasamy Ravichandran,Bohdan Schneider,Narmada Thanki,Helge Weissig,John D. Westbrook,Christine Zardecki +19 more
TLDR
The goals of the PDB are described, the systems in place for data deposition and access, how to obtain further information, and near-term plans for the future development of the resource are described.Abstract:
The Protein Data Bank [PDB; Berman, Westbrook et al. (2000), Nucleic Acids Res. 28, 235–242; http://www.pdb.org/] is the single worldwide archive of primary structural data of biological macromolecules. Many secondary sources of information are derived from PDB data. It is the starting point for studies in structural bioinformatics. This article describes the goals of the PDB, the systems in place for data deposition and access, how to obtain further information and plans for the future development of the resource. The reader should come away with an understanding of the scope of the PDB and what is provided by the resource.read more
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Journal ArticleDOI
SWISS-MODEL: homology modelling of protein structures and complexes.
Andrew Waterhouse,Andrew Waterhouse,Martino Bertoni,Martino Bertoni,Stefan Bienert,Stefan Bienert,Gabriel Studer,Gabriel Studer,Gerardo Tauriello,Gerardo Tauriello,Rafal Gumienny,Rafal Gumienny,Florian T Heer,Florian T Heer,Tjaart A. P. de Beer,Tjaart A. P. de Beer,Christine Rempfer,Christine Rempfer,Lorenza Bordoli,Lorenza Bordoli,Rosalba Lepore,Rosalba Lepore,Torsten Schwede,Torsten Schwede +23 more
TL;DR: An update to the SWISS-MODEL server is presented, which includes the implementation of a new modelling engine, ProMod3, and the introduction a new local model quality estimation method, QMEANDisCo.
Journal ArticleDOI
Deciphering key features in protein structures with the new ENDscript server
Xavier Robert,Patrice Gouet +1 more
TL;DR: This major upgrade has been fully re-engineered to enhance speed, accuracy and usability with interactive 3D visualization of ENDscript 2 and ESPript 3 to handle a large number of data with reduced computation time.
Journal ArticleDOI
CHARMM-GUI: a web-based graphical user interface for CHARMM.
TL;DR: The CHARMM-GUI as mentioned in this paper is a web-based graphical user interface to generate various input files and molecular systems to facilitate and standardize the usage of common and advanced simulation techniques in CHARMM.
Journal ArticleDOI
LigPlot+: multiple ligand-protein interaction diagrams for drug discovery.
TL;DR: A graphical system for automatically generating multiple 2D diagrams of ligand-protein interactions from 3D coordinates that facilitates popular research tasks, such as analyzing a series of small molecules binding to the same protein target, a single ligand binding to homologous proteins, or the completely general case where both protein and ligand change.
Journal ArticleDOI
Extending the treatment of backbone energetics in protein force fields: limitations of gas-phase quantum mechanics in reproducing protein conformational distributions in molecular dynamics simulations.
TL;DR: To improve the treatment of the peptide backbone, quantum mechanical and molecular mechanical calculations were undertaken on the alanine, glycine, and proline dipeptides, and the results were combined with molecular dynamics simulations of proteins in crystal and aqueous environments to enhance the quality of the CHARMM force field.
References
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Journal ArticleDOI
Basic Local Alignment Search Tool
TL;DR: A new approach to rapid sequence comparison, basic local alignment search tool (BLAST), directly approximates alignments that optimize a measure of local similarity, the maximal segment pair (MSP) score.
Journal ArticleDOI
The Protein Data Bank
Helen M. Berman,John D. Westbrook,Zukang Feng,Gary L. Gilliland,Talapady N. Bhat,Helge Weissig,Ilya N. Shindyalov,Philip E. Bourne +7 more
TL;DR: The goals of the PDB are described, the systems in place for data deposition and access, how to obtain further information and plans for the future development of the resource are described.
Journal ArticleDOI
PROCHECK: a program to check the stereochemical quality of protein structures
TL;DR: The PROCHECK suite of programs as mentioned in this paper provides a detailed check on the stereochemistry of a protein structure and provides an assessment of the overall quality of the structure as compared with well refined structures of the same resolution.
Journal ArticleDOI
Dictionary of protein secondary structure: pattern recognition of hydrogen-bonded and geometrical features
Wolfgang Kabsch,Chris Sander +1 more
TL;DR: A set of simple and physically motivated criteria for secondary structure, programmed as a pattern‐recognition process of hydrogen‐bonded and geometrical features extracted from x‐ray coordinates is developed.
Journal ArticleDOI
The Protein Data Bank: a computer-based archival file for macromolecular structures.
Frances C. Bernstein,Thomas F. Koetzle,Graheme J. B. Williams,Edgar F. Meyer,Michael D. Brice,John R. Rodgers,O. Kennard,Takehiko Shimanouchi,Mitsuo Tasumi +8 more
TL;DR: The Protein Data Bank is a computer-based archival file for macromolecular structures that stores in a uniform format atomic co-ordinates and partial bond connectivities, as derived from crystallographic studies.