Real-time color graphics in studies of molecular interactions.
@article{Langridge1981RealtimeCG,
title={Real-time color graphics in studies of molecular interactions.},
author={Robert M. Langridge and Thomas E. Ferrin and Irwin D. Kuntz and Michael L. Connolly},
journal={Science},
year={1981},
volume={211 4483},
pages={
661-6
}
}Studies of the structures and interactions of large biological molecules require both coordinate data and three-dimensional visualization. Orthodox molecular models often bear a tenuous relationship to the coordinate data. In contrast, computer graphics requires that the display directly and accurately represent the data, and storage of modified configurations and recovery of original structures are simple. Software has been developed that allows real-time display of color line and surface…
201 Citations
Van der Waals Surfaces in Molecular Modeling: Implementation with Real-Time Computer Graphics
- PhysicsScience
- 1983
A method is described for generating van der Waals molecular surfaces with a real-time interactive calligraphic color display system, and an interior atom removal method yields a comprehensible picture of the molecular surface for large molecules.
MOLCAD — Computer Aided Visualization and Manipulation of Models in Molecular Science
- Chemistry
- 1992
Visualization techniques in the field of molecular science as realized in the modeling package MOLCAD are described and some examples for the application are given.
Computer Graphics as an Aid in Protein Structure-Function Analysis and Design
- Art
- 1987
The first application of computer graphics to the study of molecules was made in the mid-sixties, and a computer driven cathode ray tube, a very preliminary version of presently available graphic systems, could be a valuable tool in molecular biology.
Molecular Graphics and Modeling on the PC
- Chemistry
- 1988
Waalsurf is introduced which is a high-quality molecular graphics facility which can be installed on a low-cost PC and discussed of each its possibilites and shortcomings.
Molecular Graphics and Computational Chemistry Techniques for Drug Design
- Chemistry
- 1984
Despite the ever-increasing developments of molecular graphics and computer chemistry, there is a basic level of usage which can provide the molecular scientist with valuable information. Once a…
3D Images of Molecular Properties by Triangulation of Contour Lines
- PhysicsComput. Graph. Forum
- 1988
Computer programs have been developed to display molecular properties on a raster scan device, both as 2D colour‐filled contour maps and as 3D solid models, using a triangulation algorithm based on the connection of contours lying in successive planes.
New man-machine communication strategies in molecular modelling
- ChemistryProceedings of the Twenty-Eighth Annual Hawaii International Conference on System Sciences
- 1995
It is demonstrated that additional quantities describing local hydrophobicity, surface roughness, surface topography, and surface flexibility can be introduced on the basis of empirical findings and that these new quantities can be very helpful for an understanding of molecular recognition.
Molecular Graphics: Bridging Structural Biologists and Computer Scientists.
- BiologyStructure
- 2019
References
SHOWING 1-10 OF 21 REFERENCES
Interactive computer surface graphics approach to study of the active site of bovine trypsin.
- Chemistry, BiologyProceedings of the National Academy of Sciences of the United States of America
- 1978
The computer-generated molecular surface display can potentially be combined with quantitative definition of the physical forces involved in the interaction of molecular surfaces to facilitate the study of the structure-activity relationship of substrates, inhibitors, and drugs that bind to proteins of known three-dimensional structure.
The design of computing systems for molecular modeling.
- Computer ScienceAnnual review of biophysics and bioengineering
- 1976
This review focuses on the methods for solving molecular structure problems, using the emerging capabilities of computer hard ware, software, and the implementation of complete systems.
Temperature-dependent X-ray diffraction as a probe of protein structural dynamics
- PhysicsNature
- 1979
It is concluded that X-ray diffraction can provide the spatial distribution of the dynamic features of a protein.
The matching of physical models to three-dimensional electron-density maps: a simple optical device.
- PhysicsJournal of molecular biology
- 1968
Macromolecular shape and surface maps by solvent exclusion.
- ChemistryProceedings of the National Academy of Sciences of the United States of America
- 1978
A quantitative function equivalent to the "molecular" surface proposed by F. M. Richards is defined by the closest approach of solvent spheres to a macromolecule and can be used to visualize surface topography, polarity, and charge.
Crystallographic studies of the dynamic properties of lysozyme
- ChemistryNature
- 1979
It is concluded that protein mobility may play a significant part in biological activity and that X-ray crystallography can contribute to its analysis.
The interpretation of protein structures: estimation of static accessibility.
- ChemistryJournal of molecular biology
- 1971
Areas, volumes, packing and protein structure.
- BiologyAnnual review of biophysics and bioengineering
- 1977
This review is concerned with the packing of groups of atoms in proteins and with the area of solvent-protein interfaces.
Algorithms for parallel processing: curve and surface definition with Q-splines
- Computer ScienceComput. Graph.
- 1979
The Protein Data Bank. A computer-based archival file for macromolecular structures.
- ChemistryEuropean journal of biochemistry
- 1977