Structure-based drug design is the design and optimization of a chemical structure with the goal of identifying a compound suitable for clinical testing — a drug candidate. It is based on knowledge of the drug’s three-dimensional structure and how its shape and charge cause it to interact wi...
First, the impact on amphiphilic properties of the alkyl chain size and the presence of branching and/or unsaturation is investigated. Then, various polar head parameters are explored, such as the degree of polymerization of the sugar unit (mono- or oligosaccharides), the chemical nature of the...
In this study, considering protein structure, we propose an IDC strategy for protein miniaturization based on the nucleoprotein interaction, dynamic conformation reorganization, and orthologs conservation. We apply the IDC strategy to generate five miniaturized variants of the Cas13 protein and verify that...
Au-based materials are remarkably efficient catalysts in the domain of partial oxidation reactions. Nonetheless, questions remain about the physico-chemical phenomena involved at the molecular level. In this work, the catalytic properties of Au-Ag samples, in the form of ultrathin Ag layers on a ...
Quantum-Chemical Study of the Structure and Properties of Hypothetical Superhard Materials Based on the Cubic Silicon−Carbon Nitrides 来自 ACS 喜欢 0 阅读量: 93 作者:R. N. Musin,D. G. Musaev,M. C. Lin 摘要: Density functional B3LYP/6-31G(d,p) calculations have been carried out to ...
It is to address this gap that we offer the current communication, addressing the following issues: 1. We present the requirements for structure-based chemical classification based on the results of an analysis of the structure-based classes included in the ChEBI chemical ontology; 2. We map...
and graph invariants could be used.are fundamentally represented by converting a chemical graph to a numerical value. Wiener suggests to usein 1947. He originally reported this index (W) on trees and examined how it was used to correlate the physical features of alcohols, alkanes, and related ...
Also shown are two bioproduction routes: Biorefinery based on sugar and biomass (red arrow) and future synthetic route based on CO2 and its C1deravities (green arrow). Theoretically, CO2 is the common carbon source 低碳生物合成技术是合成生物学的未来发展的主要方向和生物制造的关键领域. 低碳生物...
Nature published on Wednesday new breakthroughs made by a research team of Nanjing University in the field of next-generation optoelectronic chip manufacturing and quantum simulation. Let’s take a close look. A scientific research team led by Professor Zhang Yong, Professor Xiao Min and Academician...
The rod-like, chiral molecules responsible for the macroscopical alignment of the mesogenic domains can produce a cholesteric or SC∗ phase. Depending on the chemical structure, it may be feasible to achieve a macroscopic alignment of the chiral mesophase domains. Many side-chain chiral LCPs, ...