Glutamate carboxypeptidase II as a model system for designing host-guest units: A theoretical approach.

2021 ◽  
Author(s):  
Antonio Frontera ◽  
Antonio Bauza
Keyword(s):  
Structure Analysis ◽  
Theoretical Approach ◽  
Theoretical Calculations ◽  
Model System ◽  
Glutamate Carboxypeptidase Ii ◽  
X Ray ◽  
Novel Host ◽  
Glutamate Carboxypeptidase

Through the combination of X-ray structure analysis and theoretical calculations at the B3LYP-D3/def2-TZVP level of theory, we designed and investigated two novel host units for the recognition of neutral (e.g....

scholarly journals Reaction Mechanism of Glutamate Carboxypeptidase II Revealed by Mutagenesis, X-ray Crystallography, and Computational Methods

Biochemistry ◽  
2009 ◽  
Vol 48 (19) ◽  
pp. 4126-4138 ◽  
Author(s):  
Vojtěch Klusák ◽  
Cyril Bařinka ◽  
Anna Plechanovová ◽  
Petra Mlčochová ◽  
Jan Konvalinka ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Computational Methods ◽  
Glutamate Carboxypeptidase Ii ◽  
X Ray ◽  
X Ray Crystallography ◽  
Glutamate Carboxypeptidase

Absolute Stereochemistry of (-)-Wieland-Miescher Ketone as Established by the X-ray Crystallographic and CD Exciton Chirality Methods

1992 ◽  
Vol 57 (7) ◽  
pp. 1459-1465 ◽  
Author(s):  
Nobuyuki Harada ◽  
Tatsuo Sugioka ◽  
Hisashi Uda ◽  
Takeo Kuriki
Keyword(s):  
Structure Analysis ◽  
Absolute Configuration ◽  
X Ray ◽  
The Absolute ◽  
Absolute Stereochemistry

The 8aR absolute stereochemistry of Wieland-Miescher ketone (-)-I was established by the X-ray structure analysis of its bis(4-bromobenzoate) derivatives (1R,6R,8aR)-(+)-IV and (1R,6S,8aR)-(-)-V. The absolute configuration of (-)-I was corroborated further by the application of the CD exciton chirality method to bis(4-bromobenzoates) (+)-IV and (-)-V.

The X-Ray Molecular Structure of 1-(2′,4′-Dinitrophenyl)-1,2,3-triazole and the Problem of the Orthogonal Interaction Between a 'Pyridine-Like' Nitrogen and a Nitro Group

2005 ◽  
Vol 58 (11) ◽  
pp. 817 ◽  
Author(s):  
Glenn P. A. Yap ◽  
Fernando A. Jové ◽  
Rosa M. Claramunt ◽  
Dionisia Sanz ◽  
Ibon Alkorta ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Nitro Group ◽  
Title Compound ◽  
Theoretical Calculations ◽  
X Ray

The structure of the title compound serves for a discussion about the topic of orthogonal interactions. This interaction, although weak, is important due to its peculiar geometry. Other examples from the Cambridge Crystallographic Database, together with theoretical calculations are reported.

scholarly journals Preparative-scale HPLC Resolution of Metallacyclic η3-Allyltricarbonyliron Complexes and Determination of the Absolute Configuration by X-Ray Crystal Structure Analysis

1999 ◽  
Vol 23 (9) ◽  
pp. 578-579
Author(s):  
Rainer Schobert ◽  
Hermann Pfab ◽  
Jutta Böhmer ◽  
Frank Hampel ◽  
Andreas Werner
Keyword(s):  
Crystal Structure ◽  
Silica Gel ◽  
Structure Analysis ◽  
Absolute Configuration ◽  
Crystal Structure Analysis ◽  
Preparative Scale ◽  
X Ray ◽  
The Absolute

Racemates of (η3-allyl)tricarbonyliron lactone complex Fe(CO)3{η1:η3-C(O)XCH2CHCMeCH2} 1a (X = O) and (η3-allyl)tricarbonyliron lactam complex 2a (X = NMe) are resolved on a preparative scale by HPLC on cellulose tris(3,5-dimethylphenyl)carbamate/silica gel RP-8 and the absolute configuration of (-)-2a is determined by X-ray crystal structure analysis.

Triazole-tethered ferrocene-quinoline conjugates: solid-state structure analysis, electrochemistry and theoretical calculations

2021 ◽  
Author(s):  
Senka Djaković ◽  
Silvija Maračić ◽  
Jasmina Lapić ◽  
Eduard Kovalski ◽  
Alexander Hildebrandt ◽  
...  
Keyword(s):  
Solid State ◽  
Structure Analysis ◽  
Theoretical Calculations ◽  
State Structure ◽  
Solid State Structure

scholarly journals NMR, X-Ray and MS Investigations of Ethyl 2-Aroyl-and Ethyl 2-Arylcarbamoyl-4,5- dimethyl-1,2,3,6-tetrahydropyridazine-1- carboxylates: Flexible Multidentate Ligands

1999 ◽  
Vol 23 (3) ◽  
pp. 186-187
Author(s):  
Erkki Kolehmainen ◽  
Katri Laihia ◽  
Maija Nissinen ◽  
Kalevi Pihlaja ◽  
Alexander Perjéssy ◽  
...  
Keyword(s):  
Structure Analysis ◽  
Multidentate Ligands ◽  
X Ray ◽  
C Nmr

The 1H and 13C NMR spectral assignments of ethyl 2-aroyl-4,5-dimethyl-1,2,3,6-tetrahydropyridazine-1-carboxylates (1a-1h) and ethyl 2-arylcarbamoyl-4,5-dimethyl-1,2,3,6-tetrahydropyridazine-1-carboxylates (2a-2k) are given based on DQF COSY, 1H,13C HMQC and 1H,13C HMBC-measurements; the dynamics of the tetrahydropyridazine ring has been studied by 1H, 1H EXSY-technique and the structure of one congener (4′-methylphenyl-derivative, 2a) has been confirmed by X-ray structure analysis.

Second-Generation Inhibitors for the Metalloprotease Neprilysin Based on Bicyclic Heteroaromatic Scaffolds: Synthesis, Biological Activity, and X-Ray Crystal-Structure Analysis

2005 ◽  
Vol 88 (4) ◽  
pp. 731-750 ◽  
Author(s):  
Stefan Sahli ◽  
Brian Frank ◽  
W. Bernd Schweizer ◽  
François Diederich ◽  
Denise Blum-Kaelin ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Biological Activity ◽  
Structure Analysis ◽  
Second Generation ◽  
Crystal Structure Analysis ◽  
X Ray
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