Tailor-made computational protocols for precise characterization of small biological building blocks using QM and MM approaches

Biopolymers ◽  
2018 ◽  
Vol 109 (10) ◽  
pp. e23109 ◽  
Author(s):  
Balasubramanian Chandramouli ◽  
Sara Del Galdo ◽  
Giordano Mancini ◽  
Nicola Tasinato ◽  
Vincenzo Barone
Keyword(s):  
Building Blocks ◽  
Precise Characterization

Highly precise characterization of the hydration state upon thermal denaturation of human serum albumin using a 65 GHz dielectric sensor

2020 ◽  
Vol 22 (35) ◽  
pp. 19468-19479 ◽  
Author(s):  
Keiichiro Shiraga ◽  
Mako Urabe ◽  
Takeshi Matsui ◽  
Shojiro Kikuchi ◽  
Yuichi Ogawa
Keyword(s):  
Human Serum Albumin ◽  
Serum Albumin ◽  
Human Serum ◽  
Thermal Denaturation ◽  
Hydration Water ◽  
Biological Functions ◽  
Dielectric Sensor ◽  
Hydration State ◽  
Precise Characterization

The biological functions of proteins depend on harmonization with hydration water surrounding them.

Distorted chiolite crystal structures of α-Na5M3F14 (M=Cr,Fe,Ga) studied by X-ray powder diffraction

2003 ◽  
Vol 18 (2) ◽  
pp. 128-134 ◽  
Author(s):  
A. Le Bail ◽  
A.-M. Mercier
Keyword(s):  
Crystal Structures ◽  
Powder Diffraction ◽  
Room Temperature ◽  
Rietveld Refinements ◽  
Space Group ◽  
X Ray ◽  
Precise Characterization

The crystal structures of the chiolite-related room temperature phases α-Na5M3F14 (MIII=Cr,Fe,Ga) are determined. For all of them, the space group is P21/n, Z=2; a=10.5096(3) Å, b=7.2253(2) Å, c=7.2713(2) Å, β=90.6753(7)° (M=Cr); a=10.4342(7) Å, b=7.3418(6) Å, c=7.4023(6) Å, β=90.799(5)° (M=Fe), and a=10.4052(1) Å, b=7.2251(1) Å, c=7.2689(1), β=90.6640(4)° (M=Ga). Rietveld refinements produce final RF factors 0.036, 0.033, and 0.035, and RWP factors, 0.125, 0.116, and 0.096, for MIII=Cr, Fe, and Ga, respectively. The MF6 polyhedra in the defective isolated perovskite-like layers deviate very few from perfect octahedra. Subtle octahedra tiltings lead to the symmetry decrease from the P4/mnc space group adopted by the Na5Al3F14 chiolite aristotype to the P21/n space group adopted by the title series. Facile twinning precluded till now the precise characterization of these compounds.

Simple and Precise Characterization of Differential Modal Group Delay arising in Few-Mode Fiber

2021 ◽  
Author(s):  
Zhe Fu ◽  
Junjie Zhang ◽  
Ziheng Zhang ◽  
Songnian Fu ◽  
Yuwen Qin ◽  
...  
Keyword(s):  
Group Delay ◽  
Precise Characterization ◽  
Modal Group

scholarly journals In-Situ Characterization of Individual Building Blocks for Nanophotonic Solar Cells by Correlative Microscopy

2016 ◽  
Vol 22 (S5) ◽  
pp. 50-51 ◽  
Author(s):  
Sebastian W. Schmitt ◽  
George Sarau ◽  
Silke H. Christiansen
Keyword(s):  
Solar Cells ◽  
Building Blocks ◽  
Correlative Microscopy ◽  
In Situ Characterization

Conjugated oligomers incorporating azulene building blocks – seven- vs. five-membered ring connectivity

2014 ◽  
Vol 5 (11) ◽  
pp. 4483-4489 ◽  
Author(s):  
Elizabeth Amir ◽  
Masahito Murai ◽  
Roey J. Amir ◽  
John S. Cowart ◽  
Michael L. Chabinyc ◽  
...  
Keyword(s):  
Building Blocks ◽  
Membered Ring ◽  
Synthesis And Characterization ◽  
Conjugated Oligomers

The properties of isomeric azulene derivatives based on 7- versus 5-membered ring substitution were examined by the synthesis and characterization of well-defined electroactive oligomers.

scholarly journals Recent Progress in the Synthesis and Characterization of Diarylethene-based MOFs

2014 ◽  
Vol 70 (a1) ◽  
pp. C1223-C1223
Author(s):  
Jason Benedict ◽  
Ian Walton ◽  
Dan Patel ◽  
Jordan Cox
Keyword(s):  
Chemical Properties ◽  
Building Blocks ◽  
Synthesis And Characterization ◽  
Next Generation ◽  
Design Synthesis ◽  
Thermally Induced ◽  
Potential Applications ◽  
External Stimuli ◽  
Physical And Chemical

Metal-organic Frameworks (MOFs) remain an extremely active area of research given the wide variety of potential applications and the enormous diversity of structures that can be created from their constituent building blocks. While MOFs are typically employed as passive materials, next-generation materials will exhibit structural and/or electronic changes in response to applied external stimuli including light, charge, and pH. Herein we present recent results in which advanced photochromic diarylethenes are combined with MOFs through covalent and non-covalent methods to create photo-responsive permanently porous crystalline materials. This presentation will describe the design, synthesis, and characterization of next-generation photo-switchable diarylethene based ligands which are subsequently used to photo-responsive MOFs. These UBMOF crystals are, by design, isostructural with previously reported non-photoresponsive frameworks which enables a systematic comparison of their physical and chemical properties. While the photoswitching of the isolated ligand in solution is fully reversible, the cycloreversion reaction is suppressed in the UBMOF single crystalline phase. Spectroscopic evidence for thermally induced cycloreversion will be presented, as well as a detailed analysis addressing the limits of X-ray diffraction techniques applied to these systems.

scholarly journals Geometry of Multiprimary Display Colors II: Metameric Control Sets and Gamut Tiling Color Control Functions

2021 ◽  
Author(s):  
Carlos Rodriguez-Pardo ◽  
Gaurav Sharma
Keyword(s):  
Broad Class ◽  
Convex Polytope ◽  
Building Blocks ◽  
Complete Characterization ◽  
Mathematical Framework ◽  
Control Functions ◽  
Control Sets ◽  
Multiple Alternative ◽  
Color Control

<div>For multiprimary displays that have four or more primaries, a color may be reproduced using multiple alternative control vectors. We provide a complete characterization of the Metameric Control Set (MCS), i.e., the set of control vectors that reproduce a given color on the display. Specifically, we show that MCS is a convex polytope whose vertices are control vectors obtained from (parallelepiped) tilings of the gamut, i.e., the range of colors that the display can produce. The mathematical framework that we develop: (a) characterizes gamut tilings in terms of fundamental building blocks called facet spans, (b) establishes that the vertices of the MCS are fully characterized by the tilings of the gamut, and (c) introduces a methodology for the efficient enumeration of gamut tilings. The framework reveals the fundamental inter-relations between the geometry of the MCS and the geometry of the gamut developed in a companion Part I paper, and provides insight into alternative strategies for color control. Our characterization of tilings and the strategy for their enumeration also advance knowledge in geometry, providing new approaches and computational results for the enumeration of tilings for a broad class of zonotopes in R<sup>3</sup>.</div>

Synthesis and characterization of new tetra-substituted porphyrins with exo-donor carboxylic groups as building blocks for supramolecular architectures: Catalytic and structural studies of their metalated derivatives

2010 ◽  
Vol 14 (09) ◽  
pp. 804-814 ◽  
Author(s):  
Lucia Carlucci ◽  
Gianfranco Ciani ◽  
Simona Maggini ◽  
Davide M. Proserpio ◽  
Fabio Ragaini ◽  
...  
Keyword(s):  
Building Blocks ◽  
Supramolecular Organization ◽  
Silver Complexes ◽  
Structural Studies ◽  
Polymeric Compound ◽  
X Ray ◽  
X Ray Crystallography ◽  
Supramolecular Architectures ◽  
Carboxylic Groups

We report herein the synthesis of the porphyrins 5,10,15,20-tetrakis(4-carboxybiphenyl)-porphyrin (H2TCBP) and 5,10,15,20-tetrakis(4-carboxy-2,6-dimethylbiphenyl)porphyrin (H2TCDMBP) bearing diphenyl units on meso-positions, and of their cobalt and silver derivatives. The silver complexes of H2TCDMBP and of H2TCPP ( H2TCPP = 5 ,10,15,20-tetrakis(4-carboxyphenyl)porphyrin) were investigated by X-ray crystallography and their supramolecular organization elucidated. Co(TCBP) was reacted with copper formate, yielding a polymeric compound that showed a catalytic activity in the benzylic amination of hydrocarbons using arylazide as aminating agent.

Physicochemical Characterization of α-, β-, and γ-Cyclodextrins Bioesterified with Decanoate Chains Used As Building Blocks of Colloidal Nanoparticles

2011 ◽  
Vol 12 (8) ◽  
pp. 3031-3038 ◽  
Author(s):  
Luc Choisnard ◽  
Annabelle Gèze ◽  
Cécile Vanhaverbeke ◽  
Josias B. G. Yaméogo ◽  
Jean-Luc Putaux ◽  
...  
Keyword(s):  
Physicochemical Characterization ◽  
Building Blocks ◽  
Colloidal Nanoparticles
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