Ngn (Ng= Ne, Ar, Kr, Xe, and Rn; n=1, 2) encapsulated porphyrin-like porous C24N24 fullerene: A quantum chemical study [0.03%]
量子化学研究氮烯包封富勒烯中的惰性气体分子
Hadi Parsa,Ehsan Shakerzadeh,Ernesto Chigo Anota
Hadi Parsa
This study focused on the theoretical viability of Ngn@C24N24 (Ng = Ne, Ar, Kr, Xe, and Rn; n = 1, 2) complexes using density functional theory at the computational level of ωB97X-D/def2-TZVP. Thermodynamic and kinetic stabilities of these...
Exploring the conformational space of a receptor for drug design: An ERα case study [0.03%]
受体构象空间在药物设计中的探索——以雌激素受体α为例
Melanie Schneider,Jean-Luc Pons,Gilles Labesse
Melanie Schneider
Protein flexibility is challenging for both experimentalists and modellers, especially in the field of drug design. Estrogen Receptor alpha (ERα) is an extensively studied Nuclear Receptor (NR) and a well-known therapeutic target with an i...
Molecular insight on the formation structure and dynamics of melatonin in an aqueous solution and at the Water-Air interface: A molecular dynamics study [0.03%]
分子研究揭示褪黑素在水溶液及气液界面的形成结构和动态变化：分子动力学研究
Aksornnarong Ritwiset,Jessada Khajonrit,Sriprajak Krongsuk et al.
Aksornnarong Ritwiset et al.
Melatonin is a natural hormone that has been shown highly antioxidant effects. Consequently, it has been extensively studied for its therapeutic potential in several diseases such as insomnia, cardiovascular, Alzheimer, and certain types of...
Computational evidence of new putative allosteric sites in the acetylcholinesterase receptor [0.03%]
乙酰胆碱酯酶受体中新假设别构位点的计算证据
Behnaz Moghadam,Mitra Ashouri,Hossein Roohi et al.
Behnaz Moghadam et al.
Acetylcholinesterase (AChE), with a rigid structure and buried active site at the end of a deep narrow gorge, is interesting enough to solve the paradox between high catalytic activity and unavailability of the active site in treatment of A...
Second-order NLO properties and two-state switching effects of transition metal redox complexes of iron and cobalt: A DFT study [0.03%]
基于密度泛函理论的过渡金属铁和钴体系二阶非线性光学性质及两态切换效应的研究
Tamseela Bibi,Tabish Jadoon,Shabbir Muhammad et al.
Tamseela Bibi et al.
Designing switchable materials with large contrasts of nonlinear optical properties has been the focus of research in recent decades because of their widespread applications. Redox-active metal complexes due to charge transfer excitation ar...
Energetic and structural basis for the differences in infectivity between the wild-type and mutant spike proteins of SARS-CoV-2 in the Mexican population [0.03%]
导致墨西哥人群新冠病毒野生型和突变型S蛋白感染性差异的能量和结构基础研究
Martiniano Bello,Md Kamrul Hasan,Nazmul Hussain
Martiniano Bello
SARS-CoV-2 is the causative agent of the ongoing viral pandemic of COVID-19. After the emergence of this virus, it became a global public health concern and quickly evolved into a pandemic. Mexico is currently in the third position in the n...
Multifunctional inhibitors of SARS-CoV-2 by MM/PBSA, essential dynamics, and molecular dynamic investigations [0.03%]
基于MM/PBSA、本质动力学和分子动力学的SARS-CoV-2多功能抑制剂研究
K Amith Kumar,Monica Sharma,Vikram Dalal et al.
K Amith Kumar et al.
The ongoing COVID-19 pandemic demands a novel approach to combat and identify potential therapeutic targets. The SARS-CoV-2 infection causes a hyperimmune response followed by a spectrum of diseases. Limonoids are a class of triterpenoids k...
Thermal conductivity of random polycrystalline BC3 nanosheets: A step towards realistic simulation of 2D structures [0.03%]
随机多晶BC3纳米片的热导率：迈向二维结构现实模拟的一步
Sasan Fooladpanjeh,Farrokh Yousefi,Fatemeh Molaei et al.
Sasan Fooladpanjeh et al.
Boron carbide nanosheets (BC3NSs) are semiconductors possessing non-zero bandgap. Nevertheless, there is no estimation of their thermal conductivity for practical circumstances, mainly because of difficulties in simulation of random polycry...
A comparative density functional theory study of oxygen doping versus adsorption on graphene to tune its band gap [0.03%]
利用密度泛函理论比较研究氧掺杂和吸附调控石墨烯带隙性能
Akhtar Hussain,A Basit
Akhtar Hussain
Graphene, having a perfect two-dimensional crystal structure, has many excellent features such as a high specific surface area, and extraordinary electrical, thermal and mechanical properties. However, its usage in electronic devices is pos...
Crack pathway analysis in graphene-like BC3 nanosheets: Towards a deeper understanding [0.03%]
类石墨烯BC3纳米片裂纹扩展行为的分子动力学研究
Ali Dadrasi,Sasan Fooladpanjeh,Kasra Einalipour Eshkalak et al.
Ali Dadrasi et al.
Carbon based two-dimensional (2D) nanostructures have exceptional mechanical properties. Analysis of crack pathway in 2D graphenic materials allows for developing crack arrestors. Herein, we serve Molecular Dynamics (MD) to simulate the fra...