Computer-assisted structure generation from a gross formula. 3. Alleviation of the combinatorial problem

1990 ◽  
Vol 30 (3) ◽  
pp. 277-289 ◽  
Author(s):  
I. P. Bangov
Keyword(s):  
Combinatorial Problem ◽  
Computer Assisted ◽  
Structure Generation

PART II. COMPUTER-ASSISTED MACROMOLECULAR STRUCTURE GENERATION: EXTENSION OF EXISTING INFORMATION: On the Construction of Computer Models of Proteins by the Extension of Crystallographic Structures

1985 ◽  
Vol 439 (1 Macromolecula) ◽  
pp. 12-43 ◽  
Author(s):  
RICHARD J. FELDMANN ◽  
DAVID H. BING ◽  
MICHAEL POTTER ◽  
CHARLES MAINHART ◽  
BRUCE FURIE ◽  
...  
Keyword(s):  
Computer Models ◽  
Computer Assisted ◽  
Macromolecular Structure ◽  
Structure Generation ◽  
Crystallographic Structures

Computer-assisted structure generation from a gross formula. 6. Reducing the structural redundancy by the employment of 2D NMR spectral information

1994 ◽  
Vol 34 (3) ◽  
pp. 546-557 ◽  
Author(s):  
Ivan P. Bangov ◽  
Svetlana Simova ◽  
Daniel Cabrol-Bass ◽  
Isabelle Laude
Keyword(s):  
2D Nmr ◽  
Spectral Information ◽  
Computer Assisted ◽  
Structural Redundancy ◽  
Structure Generation

scholarly journals Incorporation of 4J-HMBC and NOE Data into Computer-Assisted Structure Elucidation with WebCocon

Molecules ◽  
2021 ◽  
Vol 26 (16) ◽  
pp. 4846
Author(s):  
Matthias Köck ◽  
Thomas Lindel ◽  
Jochen Junker
Keyword(s):  
Structure Elucidation ◽  
Marine Natural Product ◽  
Computer Assisted ◽  
Generation Process ◽  
Post Processing ◽  
Structure Generation ◽  
X Ray ◽  
The Past ◽  
Nmr Data ◽  
Computer Assisted Structure Elucidation

Over the past decades, different software programs have been developed for the Computer-Assisted Structure Elucidation (CASE) with NMR data using with various approaches. WebCocon is one of them that has been continuously improved over the past 20 years. Here, we present the inclusion of 4JCH correlations (4J-HMBC) in the HMBC interpretation of Cocon and NOE data in WebCocon. The 4J-HMBC data is used during the structure generation process, while the NOE data is used in post-processing of the results. The marine natural product oxocyclostylidol was selected to demonstrate WebCocon’s enhanced HMBC data processing capabilities. A systematic study of the 4JCH correlations of oxocyclostylidol was performed. The application of NOEs in CASE is demonstrated using the NOE correlations of the diterpene pyrone asperginol A known from the literature. As a result, we obtained a conformation that corresponds very well to the existing X-ray structure.

Computer-assisted structure elucidation: application of CISOC-SES to the resonance assignment and structure generation of betulinic acid

1998 ◽  
Vol 36 (4) ◽  
pp. 267-278 ◽  
Author(s):  
Chen Peng ◽  
Geoffrey Bodenhausen ◽  
Shengxiang Qiu ◽  
Harry H. S. Fong ◽  
Norman R. Farnsworth ◽  
...  
Keyword(s):  
Resonance Assignment ◽  
Betulinic Acid ◽  
Structure Elucidation ◽  
Computer Assisted ◽  
Structure Generation ◽  
Computer Assisted Structure Elucidation

3-D organization of fibrinogen receptors using computer reconstruction and whole-mount microscopy

1988 ◽  
Vol 46 ◽  
pp. 30-31
Author(s):  
E. T. O'Toole ◽  
R. R. Hantgan ◽  
J. C. Lewis
Keyword(s):  
Whole Blood ◽  
Colloidal Gold ◽  
Blood Platelets ◽  
Cell Contact ◽  
Computer Assisted ◽  
Adherent Cells ◽  
Differential Centrifugation ◽  
Computer Reconstruction ◽  
Sds Page ◽  
Whole Mount

Thrombocytes (TC), the avian equivalent of blood platelets, support hemostasis by aggregating at sites of injury. Studies in our lab suggested that fibrinogen (fib) is a requisite cofactor for TC aggregation but operates by an undefined mechanism. To study the interaction of fib with TC and to identify fib receptors on cells, fib was purified from pigeon plasma, conjugated to colloidal gold and used both to facilitate aggregation and as a receptor probe. Described is the application of computer assisted reconstruction and stereo whole mount microscopy to visualize the 3-D organization of fib receptors at sites of cell contact in TC aggregates and on adherent cells.Pigeon TC were obtained from citrated whole blood by differential centrifugation, washed with Ca++ free Hank's balanced salts containing 0.3% EDTA (pH 6.5) and resuspended in Ca++ free Hank's. Pigeon fib was isolated by precipitation with PEG-1000 and the purity assessed by SDS-PAGE. Fib was conjugated to 25nm colloidal gold by vortexing and the conjugates used as the ligand to identify fib receptors.

Computer Assisted Image Reconstruction of Oligomer Structure

1976 ◽  
Vol 34 ◽  
pp. 472-473
Author(s):  
A.M. Jones ◽  
A. Max Fiskin
Keyword(s):  
Three Dimensional ◽  
Depth Of Field ◽  
Computer Assisted ◽  
Projection Data ◽  
Two Dimensional ◽  
Single Particles ◽  
Dimensional Reconstruction ◽  
Computer Assisted Image ◽  
The Fourier Transform ◽  
Space Approach

If the tilt of a specimen can be varied either by the strategy of observing identical particles orientated randomly or by use of a eucentric goniometer stage, three dimensional reconstruction procedures are available (l). If the specimens, such as small protein aggregates, lack periodicity, direct space methods compete favorably in ease of implementation with reconstruction by the Fourier (transform) space approach (2). Regardless of method, reconstruction is possible because useful specimen thicknesses are always much less than the depth of field in an electron microscope. Thus electron images record the amount of stain in columns of the object normal to the recording plates. For single particles, practical considerations dictate that the specimen be tilted precisely about a single axis. In so doing a reconstructed image is achieved serially from two-dimensional sections which in turn are generated by a series of back-to-front lines of projection data.

Sign in / Sign up

Export Citation Format

Share Document