scholarly journals Aza-proline effectively mimics l-proline stereochemistry in triple helical collagen

2019 ◽  
Vol 10 (29) ◽  
pp. 6979-6983 ◽  
Author(s):  
Alexander J. Kasznel ◽  
Trevor Harris ◽  
Nicholas J. Porter ◽  
Yitao Zhang ◽  
David M. Chenoweth
Keyword(s):  
Crystal Structure ◽  
Computational Analysis ◽  
Atomic Resolution

Chenoweth and co-workers provide an atomic resolution crystal structure and computational analysis illustrating that aza-proline mimics l-proline stereochemistry in collagen.

scholarly journals Crystal Structure and Computational Analysis of a Two-Dimensional Coordination Polymer, BiI3(DppeO2)3/2

2018 ◽  
Vol 28 (2) ◽  
pp. 528-534 ◽  
Author(s):  
Andrew W. Kelly ◽  
Amelia M. Wheaton ◽  
Aaron D. Nicholas ◽  
Howard H. Patterson ◽  
Robert D. Pike
Keyword(s):  
Crystal Structure ◽  
Coordination Polymer ◽  
Computational Analysis ◽  
Two Dimensional

Atomic resolution crystal structure of squid ganglion DFPase

2002 ◽  
Vol 58 (10) ◽  
pp. 1757-1759 ◽  
Author(s):  
Juergen Koepke ◽  
Eileen I. Scharff ◽  
Christian Lücke ◽  
Heinz Rüterjans ◽  
Günter Fritzsch
Keyword(s):  
Crystal Structure ◽  
Atomic Resolution

Direct observation of incommensurate structure in Mo3Si

2016 ◽  
Vol 72 (6) ◽  
pp. 660-666 ◽  
Author(s):  
Ahmet Gulec ◽  
Xiaoxiang Yu ◽  
Matthew Taylor ◽  
John H. Perepezko ◽  
Laurence Marks
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Atom Probe Tomography ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Atom Probe ◽  
Atomic Resolution ◽  
Contrast Imaging ◽  
Functional Theory ◽  
Incommensurate Structure

Z-contrast imaging, electron diffraction, atom-probe tomography (APT) and density functional theory calculations were used to study the crystal structure of the Mo3Si phase which was previously reported to have an A15 crystal structure. The results showed that Mo3Si has an incommensurate crystal structure with a non-cubic unit cell. The small off-stoichiometry in composition of the sample which was revealed by APT and atomic resolutionZ-contrast imaging suggested that site substitution caused the development of split atomic positions, disorder and vacancies.

Atomic Resolution Investigations of Phase Transformation from TaN to CrTaN in a Steel Matrix

2012 ◽  
Vol 706-709 ◽  
pp. 823-828
Author(s):  
Hilmar Kjartansson Danielsen ◽  
John Hald
Keyword(s):  
Crystal Structure ◽  
Creep Strength ◽  
Power Plants ◽  
Atomic Resolution ◽  
Double Layers ◽  
Steel Matrix ◽  
Phase Precipitation ◽  
Direct Transformation ◽  
Term Creep

In development of 12%Cr high temperature steels used for fossil fired power plants, the precipitation of large Z-phase particles, CrMN, has been identified as a major problem since they replace small and finely distributed MN particles. This causes a premature breakdown in the long-term creep strength of the steel. The Cr content promotes Z-phase precipitation, making MN strengthening of these materials unfeasible, since 12%Cr is necessary for oxidation resistance. The authors have suggested an acceleration of Z-phase precipitation to obtain a fine and stable distribution of CrMN instead of MN, thus preserving long-term creep strength. This can be done by alloying with Ta instead of Nb and V. Recent investigations have indicated a direct transformation of MN into CrMN to take place, not the traditional nucleation/dissolution process. In this paper atomic resolution microscopy shows how Cr atoms diffuse from the steel matrix into TaN precipitates and physically transform them into CrTaN. The crystal structure of the precipitates changes from that of a typical MN NaCl type crystal structure to a Z-phase crystal structure with alternating double layers of Cr and TaN. Since there is a large contrast between heavy Ta atoms and light Cr atoms, the ordering of the Cr layers inside the TaN particles can clearly be observed.

The Origin of Enantioselectivity in Aldolase Antibodies: Crystal Structure, Site-directed Mutagenesis, and Computational Analysis

2004 ◽  
Vol 343 (5) ◽  
pp. 1269-1280 ◽  
Author(s):  
Xueyong Zhu ◽  
Fujie Tanaka ◽  
Yunfeng Hu ◽  
Andreas Heine ◽  
Roberta Fuller ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Computational Analysis ◽  
Site Directed Mutagenesis ◽  
Directed Mutagenesis

scholarly journals Carborane-Based Carbonic Anhydrase Inhibitors: Insight into CAII/CAIX Specificity from a High-Resolution Crystal Structure, Modeling, and Quantum Chemical Calculations

2014 ◽  
Vol 2014 ◽  
pp. 1-9 ◽  
Author(s):  
Pavel Mader ◽  
Adam Pecina ◽  
Petr Cígler ◽  
Martin Lepšík ◽  
Václav Šícha ◽  
...  
Keyword(s):  
Crystal Structure ◽  
High Resolution ◽  
Carbonic Anhydrase ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Computational Analysis ◽  
Structure Modeling ◽  
Carbonic Anhydrases ◽  
Carbonic Anhydrase Inhibitors ◽  
Insight Into

Carborane-based compounds are promising lead structures for development of inhibitors of carbonic anhydrases (CAs). Here, we report structural and computational analysis applicable to structure-based design of carborane compounds with selectivity toward the cancer-specific CAIX isoenzyme. We determined the crystal structure of CAII in complex with 1-methylenesulfamide-1,2-dicarba-closo-dodecaborane at 1.0 Å resolution and used this structure to model the 1-methylenesulfamide-1,2-dicarba-closo-dodecaborane interactions with CAIX. A virtual glycine scan revealed the contributions of individual residues to the energy of binding of 1-methylenesulfamide-1,2-dicarba-closo-dodecaborane to CAII and CAIX, respectively.

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