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Distance Geometry and Molecular Conformation
Atomic physicochemical parameters for three dimensional structure directed quantitative structure‐activity relationships III: Modeling hydrophobic interactions
In an earlier article8 the need was demonstrated for atomic physicochemical properties for three dimensional structure directed quantitative structure‐activity relationships, and it was shown how… Expand
Prediction of Physicochemical Parameters by Atomic Contributions
We present a new atom type classification system for use in atom-based calculation of partition coefficient (log P) and molar refractivity (MR) designed in part to address published concerns of previous atomic methods. Expand
Significance of root-mean-square deviation in comparing three-dimensional structures of globular proteins.
In the study of globular protein conformations, one customarily measures the similarity in three-dimensional structure by the root-mean-square deviation (RMSD) of the C alpha atomic coordinates after… Expand
Contact potential that recognizes the correct folding of globular proteins.
We have devised a continuous function of interresidue contacts in globular proteins such that the X-ray crystal structure has a lower function value than that of thousands of protein-like alternative… Expand
Atomic Physicochemical Parameters for Three‐Dimensional Structure‐Directed Quantitative Structure‐Activity Relationships I. Partition Coefficients as a Measure of Hydrophobicity
Earlier we showed (A. K. Ghose and G. M. Crippen, J. Med. Chem., 28, 333, 1985) the necessity of atomic physicochemical parameters in three‐dimensional receptor mapping. Here we derive more refined… Expand
Atomic physicochemical parameters for three-dimensional-structure-directed quantitative structure-activity relationships. 2. Modeling dispersive and hydrophobic interactions
In an earlier paper (Ghose A. K.; Crippen, G. M. 1986, 7, 565) the need of atomic physicochemical properties for three-dimensional-structure-directed quantitative structure-activity relationships was demonstrated, and it was shown how atomic parameters can be developed to successfully evaluate the molecular water-1-octanol partition coefficient, which is a measure of hydrophobicity. Expand
Size‐independent comparison of protein three‐dimensional structures
Protein structures are routinely compared by their root‐mean‐square deviation (RMSD) in atomic coordinates after optimal rigid body superposition. What is not so clear is the significance of… Expand
Prediction of Physicochemical Parameters by Atomic Contributions.
The tree structural organization of proteins.
- G. Crippen
- Mathematics, Medicine
- Journal of molecular biology
- 15 December 1978
Abstract We offer an objective definition of the domains of a protein, given its C α coordinates from high-resolution X-ray crystal studies. This is done by an algorithm which groups segments of the… Expand