The inner oxygen-substituted strategy effects on structure, aromaticity and absorption spectra of corrole isomers: A theoretical study [0.03%]
内在氧取代策略对铁thalocorroles结构、芳香性和吸收光谱影响的理论研究
Hongyu Cao,Ruisi Huang,Ting Huang et al.
Hongyu Cao et al.
Corrole and oxaporphyrin have been successfully synthesized and applied in many research fields such as organic photoelectronics and sensors with the unique photophysical and chemical properties. However, the low synthesis yields of oxacorr...
Identification of potent food constituents as SARS-CoV-2 papain-like protease modulators through advanced pharmacoinformatics approaches [0.03%]
通过先进的药理信息学方法鉴定潜在的食物成分作为SARS-CoV-2木瓜样蛋白酶调节剂
Shovonlal Bhowmick,Achintya Saha,Nora Abdullah AlFaris et al.
Shovonlal Bhowmick et al.
The current ongoing pandemic of COVID-19 urges immediate treatment measures for controlling the highly contagious SARS-CoV-2 infections. The papain-like protease (PLpro), which is released from nsp3, is presently being evaluated as a signif...
The effect of external salts on the aggregation of the multiheaded surfactants: All-atom molecular dynamics studies [0.03%]
外部盐对多头表面活性剂聚集行为影响的原子尺度分子模拟研究
Sandeep Dash,Unmesh D Chowdhury,B L Bhargava
Sandeep Dash
Tailoring the molecular design of the surfactants leads to changes in the aggregation properties. The role of external salts on the aggregation properties of the multiheaded surfactants is investigated using molecular dynamics simulations. ...
Surface-based protein domains retrieval methods from a SHREC2021 challenge [0.03%]
基于表面的蛋白质结构域检索方法（SHREC2021挑战赛）
Florent Langenfeld,Tunde Aderinwale,Charles Christoffer et al.
Florent Langenfeld et al.
Proteins are essential to nearly all cellular mechanism and the effectors of the cells activities. As such, they often interact through their surface with other proteins or other cellular ligands such as ions or organic molecules. The evolu...
N-doped direction-dependent electronic and mechanical properties of single-walled carbon nanotube (SWCNT) from a first-principles density functional theory (DFT) and MD-simulation [0.03%]
基于第一性原理密度泛函理论(DFT)和MD模拟的氮掺杂单壁碳纳米管(SWCNT)方向依赖型电子及力学性能研究
Y T Singh,P K Patra,K O Obodo et al.
Y T Singh et al.
In this paper, the electronic and mechanical properties of Nitrogen (N) doped (6,1) single walled carbon nanotube (SWCNT) is analysed based on the first principles density functional theory (DFT) and Molecular dynamic (MD) calculation. A sy...
New insights into NO adsorption on alkali metal and transition metal doped graphene nanoribbon surface: A DFT approach [0.03%]
掺杂碱金属和过渡金属的石墨烯纳米带表面NO吸附的新见解：基于DFT的方法研究
Deji R,Akarsh Verma,B C Choudhary et al.
Deji R et al.
The aim of this article is to investigate the sensing performance of NO gas molecule on the graphene nanoribbon domain for the determination of structural and electronic properties. Effect of an alkali metal (lithium) and a transition metal...
Sc-functionalized porphyrin-like porous fullerene for CO2 storage and separation: A first-principles evaluation [0.03%]
基于第一性原理的CO2储藏和分离的sc功能化类富勒烯卟啉状多孔材料的研究与评价
Mehdi D Esrafili,Parisasadat Mousavian
Mehdi D Esrafili
In recent years, there has been a lot of interest in capturing and storing carbon dioxide (CO2) on porous materials as an efficient method for decreasing the adverse effects of this greenhouse gas on the environment and climate change. The ...
Exploring sodium glucose cotransporter (SGLT2) inhibitors with machine learning approach: A novel hope in anti-diabetes drug discovery [0.03%]
基于机器学习方法探索钠-葡萄糖同向转运蛋白(SGLT2)抑制剂：糖尿病药物发现的新希望
Md Moinul,Sk Abdul Amin,Prabhat Kumar et al.
Md Moinul et al.
Conventional anti-diabetes agents exhibit some undesirable side effects. Recently, lactic acidosis and/or bladder cancer were also reported with the use of these agents. Hence, there is an urgent need for alternative anti-diabetes in order ...
First principles study on electronic properties and oxygen evolution mechanism of 2D bimetallic N-doped graphene [0.03%]
二维双金属氮掺杂石墨烯电子性质及析氧机制的第一性原理研究
Guoyu Hou,Yubao Song,Xinxia Ma et al.
Guoyu Hou et al.
Currently, the oxygen evolution reaction (OER) is constrained by complex four-electron transport, thus it is difficult to understand the catalytic mechanism. In this work, the electronic properties and catalytic performance of M1M2/NC (M = ...
Homology modelling of Trypanosoma brucei major surface proteases and molecular docking of variant surface glycoproteins and inhibitor ligands for drug design [0.03%]
非洲锥虫布鲁西费 LIABILITY 巨型表面蛋白酶的同源建模及变异表面糖蛋白和抑制剂配体的分子对接研究用于药物设计
Lucky Marufu,Theresa H T Coetzer
Lucky Marufu
Trypanosomes, which cause animal African trypanosomiasis, escape host immune responses by renewing their variable surface glycoprotein (VSG) coat. Chemotherapy is currently the only form of external intervention available. However, the effi...