Výsledky vyhledávání - "G M, Crippen"

A Gaussian statistical mechanical model for the equilibrium thermodynamics of barnase folding

Autor: G M, Crippen

Publikováno v: Journal of molecular biology. 306(3)

Given an all non-hydrogen-atom potential function that implicitly includes solvation effects, it is possible to adjust its parameters to favor the correct native structure for several proteins over decoys produced by ungapped threading. It is also po

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::2e9cc2875d72bea63ff552139e614d20
https://pubmed.ncbi.nlm.nih.gov/11178914

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The measurement of molecular diversity by receptor site interaction simulation

Autor: C A, Parks, G M, Crippen, J G, Topliss

Publikováno v: Journal of computer-aided molecular design. 12(5)

The assembly of large compound libraries for the purpose of screening against various receptor targets to identify chemical leads for drug discovery programs has created a need for methods to measure the molecular diversity of such libraries. The met

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::e2922aa3d29c06409b444fdebf986b8d
https://pubmed.ncbi.nlm.nih.gov/9834906

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Statistical mechanics of protein folding by exhaustive enumeration

Autor: G M, Crippen, Y Z, Ohkubo

Publikováno v: Proteins. 32(4)

It is hard to construct theories for the folding of globular proteins because they are large and complicated molecules having enormous numbers of nonnative conformations and having native states that are complicated to describe. Statistical mechanica

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::1db5d3fdafd55e01b7ff754ef265212a
https://pubmed.ncbi.nlm.nih.gov/9726414

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Objective models for steroid binding sites of human globulins

Autor: J, Schnitker, R, Gopalaswamy, G M, Crippen

Publikováno v: Journal of computer-aided molecular design. 11(1)

We report the application of a recently developed alignment-free 3D QSAR method [Crippen, G.M., J. Comput. Chem., 16 (1995) 486] to a benchmark-type problem. The test system involves the binding of 31 steroid compounds to two kinds of human carrier p

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::c14bc1e7780cfea07557d598cbd12242
https://pubmed.ncbi.nlm.nih.gov/9139117

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Failures of inverse folding and threading with gapped alignment

Autor: G M, Crippen

Publikováno v: Proteins. 26(2)

To calculate the tertiary structure of a protein from its amino acid sequence, the thermodynamic approach requires a potential function of sequence and conformation that has its global minimum at the native conformation for many different proteins. H

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::c67c1e6f47c64a58caa655385868226b
https://pubmed.ncbi.nlm.nih.gov/8916224

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(Probably) all possible protein folds at low resolution

Autor: G M, Crippen, V N, Maiorov

Publikováno v: Pacific Symposium on Biocomputing. Pacific Symposium on Biocomputing.

For decades, a large number of investigators have been sifting the database of experimentally determined three-dimensional protein structures to discover recurring patterns of all types. Now that there are over a thousand such structures available, t

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::b5021cc5e33345484524c12ed0e829ae
https://pubmed.ncbi.nlm.nih.gov/9390230

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Dimensional oscillation. A fast variation of energy embedding gives good results with the AMBER potential energy function

Autor: M E, Snow, G M, Crippen

Publikováno v: International journal of peptide and protein research. 38(2)

The structure of the AMBER potential energy surface of the cyclic tetrapeptide cyclotetrasarcosyl is analyzed as a function of the dimensionality of coordinate space. It is found that the number of local energy minima decreases as the dimensionality

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https://pubmed.ncbi.nlm.nih.gov/1723719

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A 1.8 A resolution potential function for protein folding

Autor: G M, Crippen, M E, Snow

Publikováno v: Biopolymers. 29(10-11)

A general method is presented for constructing a potential function for approximate conformational calculations on globular proteins. The method involves solving a nonlinear program that seeks to adjust the potential's parameters in such a way that a

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::c0c2dafab55658b111db6e31a80c5134
https://pubmed.ncbi.nlm.nih.gov/2361157

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Modeling the benzodiazepine receptor binding site by the general three-dimensional structure-directed quantitative structure-activity relationship method REMOTEDISC

Autor: A K, Ghose, G M, Crippen

Publikováno v: Molecular pharmacology. 37(5)

A novel computer-aided receptor modeling method, REMOTEDISC [J. Med. Chem. 32:746-756 (1989)], has been used to analyze the inhibition of labeled diazepam binding by 29 benzodiazepine receptor ligands. The method uses the three-dimensional structure,

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::25598f0922daad5b3bc5a0491f427d89
https://pubmed.ncbi.nlm.nih.gov/2160062

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