Exploring the multiple conformational states of RNA genome through interhelical dynamics and network analysis [0.03%]
基于螺旋间动态和网络分析探究RNA基因组的多重构象状态
Omkar Singh,Pushyaraga P Venugopal,Apoorva Mathur et al.
Omkar Singh et al.
The structural variation of RNA is often very transient and can be easily missed in experiments. Molecular dynamics simulation studies along with network analysis can be an effective tool to identify prominent conformations of such dynamic ...
Structural fractal analysis of the active sites of acetylcholinesterase from various organisms [0.03%]
来自不同生物的乙酰胆碱酯酶活性位点的结构分形分析
Veniamin Grigorev,Oleg Tinkov,Ludmila Grigoreva et al.
Veniamin Grigorev et al.
Acetylcholinesterase (AChE) is the object of many studies due to the fact that it plays an important role in the vital activity of organisms. In particular, when new AChE inhibitors are developed, much attention is paid to the specificity o...
Mechanism of the distinct toxicity level of imidacloprid and thiacloprid against honey bees: An in silico study based on cytochrome P450 9Q3 [0.03%]
基于细胞色素P450 9Q3的烟碱类杀虫剂对蜜蜂不同毒性作用机制的计算研究
Xin Wang,Jing Shuai,Yijin Kong et al.
Xin Wang et al.
The honey bee, Apis mellifera, shows variation in sensitivity to imidacloprid and thiacloprid, which does not reside at the target site but rather in the rapidly oxidative metabolism mediated by P450s (such as a single P450, CYP9Q3). An in ...
Molecular insight into the systematic affinity and selectivity of partner recognition sites between the WW1 and WW2 domains of human KIBRA neuroprotein [0.03%]
人类KIBRA神经蛋白WW1和WW2结构域配体识别位点结合亲和力及选择性机制的分子动力学模拟研究
Kai Wang,Baoqiang Li,Lei Ge et al.
Kai Wang et al.
Human KIBRA, a member of the WWC family proteins, is an upstream regulator of the Salvador/Warts/Hippo (SWH) signaling pathway and predominately expressed in nervous system. The protein has two functionally regulatory domains WW1 and WW2 at...
Theoretical study on the cross-linking reaction mechanism of cellulose nanofibrils initiated by fluorine [0.03%]
氟引发的纤维素纳米纤维交联反应机理研究
Hui Zhang,Xia Du,Chi Deng et al.
Hui Zhang et al.
Theoretical investigation on the cross-linking reaction process and mechanism of cellulose nanofibrils (CNFs) initiated by fluorine is accomplished by density functional theory. Three reaction pathways generated aldehyde and ester are ident...
In silico analysis of SARS-CoV-2 spike protein N501Y and N501T mutation effects on human ACE2 binding [0.03%]
SARS-CoV-2刺突蛋白N501Y和N501T突变对结合人类ACE2影响的计算机分析
Hasan Çubuk,Mehmet Özbi L
Hasan Çubuk
The SARS-CoV-2 is an RNA-based virus and the most vital step of its survival is the attachment to hACE2 through its spike protein. Although SARS-CoV-2 has the ability to maintain high accurate replication and it can be accepted as a low mut...
Improvement of thermal conductivity in carbon doped BNNTs by electric field [0.03%]
电场对碳掺杂BN纳米管热导率的影响研究
Raad Chegel,Somayeh Behzad
Raad Chegel
Boron nitride nanotubes (BNNTs) are stable at high temperatures and by controlling their electronic properties, their range of application will be greatly increased for development of nanoelectronics devices. By the employment of tight bind...
Virtual drug repurposing study for the CGRPR identifies pentagastrin and leuprorelin as putative candidates [0.03%]
基于CGRP受体的虚拟药物重定位研究发现胰泌素和亮精肽潜在有效
Busecan Aksoydan,Serdar Durdagi
Busecan Aksoydan
Calcitonin gene-related peptide receptor (CGRPR) is a heterodimer consisting of CLR and RAMP1 proteins. Activation of the CGRPR with the endogenous peptide CGRP is known to play a crucial role in migraine pathophysiology. CGRP occupies two ...
The electronic structures and nonlinear optical properties of Alkali and Alkali earth metal atoms doped C6H6Cl6: A density functional theoretical study [0.03%]
碱金属和碱土金属掺杂的C6H6Cl6的电子结构与非线性光学性质:基于密度泛函理论的研究
Bicheng Zhang,Zaitian Cheng,Jianhua Hou
Bicheng Zhang
The all-cis 1,2,3,4,5,6-hexafluorocyclohexane C6H6F6 (1) is a well-known molecule which has an unusually large molecular dipole moment (6.2 Debye), and plentiful novel excess electron compounds have been successfully designed on the basis o...
Impact of end-capped modification of MO-IDT based non-fullerene small molecule acceptors to improve the photovoltaic properties of organic solar cells [0.03%]
端基改性对MO-IDT类非富勒烯小分子受体光伏性能的影响研究
Muhammad Waqas,Javed Iqbal,Rana Farhat Mehmood et al.
Muhammad Waqas et al.
Density functional theory, along with its time dependent computational approach were employed in order to fine tune the photovoltaic attributes along with the efficiency of the MO-IDIC-2F molecule. Thus, five new molecules were designed by ...