Scholars International Journal of Chemistry and Material Sciences

2019 ◽  
Keyword(s):  
Material Sciences

scholarly journals Testing automatic methods to predict free binding energy of host–guest complexes in SAMPL7 challenge

2021 ◽  
Vol 35 (2) ◽  
pp. 209-222
Author(s):  
Dylan Serillon ◽  
Carles Bo ◽  
Xavier Barril
Keyword(s):  
Degrees Of Freedom ◽  
Binding Free Energy ◽  
Binding Mode ◽  
Specific System ◽  
New Host ◽  
Guest Molecules ◽  
Host Guest Complex ◽  
Automatic Methods ◽  
Material Sciences ◽  
Fundamental Direction

AbstractThe design of new host–guest complexes represents a fundamental challenge in supramolecular chemistry. At the same time, it opens new opportunities in material sciences or biotechnological applications. A computational tool capable of automatically predicting the binding free energy of any host–guest complex would be a great aid in the design of new host systems, or to identify new guest molecules for a given host. We aim to build such a platform and have used the SAMPL7 challenge to test several methods and design a specific computational pipeline. Predictions will be based on machine learning (when previous knowledge is available) or a physics-based method (otherwise). The formerly delivered predictions with an RMSE of 1.67 kcal/mol but will require further work to identify when a specific system is outside of the scope of the model. The latter is combines the semiempirical GFN2B functional, with docking, molecular mechanics, and molecular dynamics. Correct predictions (RMSE of 1.45 kcal/mol) are contingent on the identification of the correct binding mode, which can be very challenging for host–guest systems with a large number of degrees of freedom. Participation in the blind SAMPL7 challenge provided fundamental direction to the project. More advanced versions of the pipeline will be tested against future SAMPL challenges.

scholarly journals Enantioselective Catalytic C-H Amidations: An Highlight

Catalysts ◽  
2021 ◽  
Vol 11 (4) ◽  
pp. 471
Author(s):  
Eleonora Tosi ◽  
Renata Marcia de Figueiredo ◽  
Jean-Marc Campagne
Keyword(s):  
Biological Activity ◽  
Chemical Synthesis ◽  
Crucial Role ◽  
Medicinal Chemistry ◽  
Life Sciences ◽  
Biological Processes ◽  
Chiral Molecules ◽  
Material Sciences ◽  
Innovative Approaches

The crucial role played by compounds bearing amide functions, not only in biological processes but also in several fields of chemistry, life polymers and material sciences, has brought about many significant discoveries and innovative approaches for their chemical synthesis. Indeed, a plethora of strategies has been developed to reach such moieties. Amides within chiral molecules are often associated with biological activity especially in life sciences and medicinal chemistry. In most of these cases, their synthesis requires extensive rethinking methodologies. In the very last years (2019–2020), enantioselective C-H functionalization has appeared as a straightforward alternative to reach chiral amides. Therein, an overview on these transformations within this timeframe is going to be given.

scholarly journals Protein and Polysaccharide-Based Electroactive and Conductive Materials for Biomedical Applications

Molecules ◽  
2021 ◽  
Vol 26 (15) ◽  
pp. 4499
Author(s):  
Xiao Hu ◽  
Samuel Ricci ◽  
Sebastian Naranjo ◽  
Zachary Hill ◽  
Peter Gawason
Keyword(s):  
Cell Biology ◽  
Biomedical Applications ◽  
Human Life ◽  
Electrically Conductive ◽  
Conductive Materials ◽  
Production Strategies ◽  
Integral Role ◽  
Material Sciences ◽  
Novel Drug

Electrically responsive biomaterials are an important and emerging technology in the fields of biomedical and material sciences. A great deal of research explores the integral role of electrical conduction in normal and diseased cell biology, and material scientists are focusing an even greater amount of attention on natural and hybrid materials as sources of biomaterials which can mimic the properties of cells. This review establishes a summary of those efforts for the latter group, detailing the current materials, theories, methods, and applications of electrically conductive biomaterials fabricated from protein polymers and polysaccharides. These materials can be used to improve human life through novel drug delivery, tissue regeneration, and biosensing technologies. The immediate goal of this review is to establish fabrication methods for protein and polysaccharide-based materials that are biocompatible and feature modular electrical properties. Ideally, these materials will be inexpensive to make with salable production strategies, in addition to being both renewable and biocompatible.

scholarly journals Metal-Free Catalysts for the Polymerization of Alkynyl-Based Monomers

Catalysts ◽  
2020 ◽  
Vol 11 (1) ◽  
pp. 1 ◽  
Author(s):  
Jie Zhang ◽  
Zhiming Zhang ◽  
Fulin Yang ◽  
Haoke Zhang ◽  
Jingzhi Sun ◽  
...  
Keyword(s):  
Lewis Acid ◽  
Research Focus ◽  
Catalytic Systems ◽  
Metal Free ◽  
Catalyst Free ◽  
Material Sciences ◽  
Acid Catalyzed

Novel polymerizations based on alkyne monomers are becoming a powerful tool to construct polymers with unique structures and advanced functions in the areas of polymer and material sciences, and scientists have been attracted to develop a variety of novel polymerizations in recent decades. Therein, catalytic systems play an indispensable role in the influence of polymerization efficiencies and the performances of the resultant polymers. Concerning the shortcomings of metallic catalysts, much of the recent research focus has been on metal-free polymerization systems. In this paper, metal-free catalysts are classified and the corresponding polymerizations are reviewed, including organobase-catalyzed polymerizations, Lewis-acid-catalyzed polymerizations, as well as catalyst-free polymerizations. Moreover, the challenges and perspectives in this area are also briefly discussed.

scholarly journals Rapid discovery of self-assembling peptides with one-bead one-compound peptide library

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Pei-Pei Yang ◽  
Yi-Jing Li ◽  
Yan Cao ◽  
Lu Zhang ◽  
Jia-Qi Wang ◽  
...  
Keyword(s):  
Combinatorial Library ◽  
Rapid Identification ◽  
Screening Strategy ◽  
Peptide Library ◽  
Aqueous Environment ◽  
Self Assembling ◽  
Material Sciences ◽  
The One ◽  
Combinatorial Space ◽  
Simple Screening

AbstractSelf-assembling peptides have shown tremendous potential in the fields of material sciences, nanoscience, and medicine. Because of the vast combinatorial space of even short peptides, identification of self-assembling sequences remains a challenge. Herein, we develop an experimental method to rapidly screen a huge array of peptide sequences for self-assembling property, using the one-bead one-compound (OBOC) combinatorial library method. In this approach, peptides on beads are N-terminally capped with nitro-1,2,3-benzoxadiazole, a hydrophobicity-sensitive fluorescence molecule. Beads displaying self-assembling peptides would fluoresce under aqueous environment. Using this approach, we identify eight pentapeptides, all of which are able to self-assemble into nanoparticles or nanofibers. Some of them are able to interact with and are taken up efficiently by HeLa cells. Intracellular distribution varied among these non-toxic peptidic nanoparticles. This simple screening strategy has enabled rapid identification of self-assembling peptides suitable for the development of nanostructures for various biomedical and material applications.

Remote C–H Functionalizations by Ruthenium Catalysis

Synthesis ◽  
2021 ◽  
Author(s):  
Korkit Korvorapun ◽  
Ramesh C. Samanta ◽  
Torben Rogge ◽  
Lutz Ackermann
Keyword(s):  
Steric Hindrance ◽  
Late Stage ◽  
Crop Protection ◽  
Full Control ◽  
Site Selectivity ◽  
Important Approach ◽  
Distinct Character ◽  
Ruthenium Catalysis ◽  
Material Sciences ◽  
Site Selective

Synthetic transformations of otherwise inert C–H bonds have emerged as a powerful tool for molecular modifications during the last decades, with broad applications towards pharmaceuticals, material sciences and crop protection. Consistently, a key challenge in C–H activation chemistry is the full control of site-selectivity. In addition to substrate control through steric hindrance or kinetic acidity of C–H bonds, one important approach for the site-selective C–H transformation of arenes is the use of chelation-assistance through directing groups, therefore leading to proximity-induced ortho-C–H metalation. In contrast, more challenging remote C–H activations at the meta- or para-positions continue to be scarce. Within this review, we demonstrate the distinct character of ruthenium catalysis for remote C–H activations until March 2021, highlighting among others late-stage modifications of bio-relevant molecules. Moreover, we highlight important mechanistic insights by experiments and computation, highlighting the key importance of carboxylate-assisted C–H activation with ruthenium(II) complexes.

Microparticle acceleration by a Van de Graaff accelerator and application to space and material sciences

2001 ◽  
Vol 60 (4-5) ◽  
pp. 277-282 ◽  
Author(s):  
Hiromi Shibata ◽  
Koichi Kobayashi ◽  
Takeo Iwai ◽  
Yoshimi Hamabe ◽  
Sho Sasaki ◽  
...  
Keyword(s):  
Graaff Accelerator ◽  
Material Sciences ◽  
Van De Graaff

New directions in bioabsorbable technology

2002 ◽  
Vol 97 (4) ◽  
pp. 481-489 ◽  
Author(s):  
Stephen M. Warren ◽  
Marc H. Hedrick ◽  
Karl Sylvester ◽  
Michael T. Longaker ◽  
Constance M. Chen
Keyword(s):  
Interdisciplinary Approach ◽  
Patient Specific ◽  
Therapeutic Gene ◽  
Content Type ◽  
Tissue Constructs ◽  
New Directions ◽  
Material Sciences ◽  
Specific Tissue ◽  
Tissue Restoration ◽  
Fine Print

✓ Generating replacement tissues requires an interdisciplinary approach that combines developmental, cell, and molecular biology with biochemistry, immunology, engineering, medicine, and the material sciences. Because basic cues for tissue engineering may be derived from endogenous models, investigators are learning how to imitate nature. Endogenous models may provide the biological blueprints for tissue restoration, but there is still much to learn. Interdisciplinary barriers must be overcome to create composite, vascularized, patient-specific tissue constructs for replacement and repair. Although multistep, multicomponent tissue fabrication requires an amalgamation of ideas, the following review is limited to the new directions in bioabsorbable technology. The review highlights novel bioabsorbable design and therapeutic (gene, protein, and cell-based) strategies currently being developed to solve common spine-related problems.

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