Inhibitory mechanism of Ambroxol and Bromhexine Hydrochlorides as potent blockers of molecular interaction between SARS-CoV-2 spike protein and human angiotensin-converting Enzyme-2 [0.03%]
氨溴索和盐酸溴己新作为SARS-CoV-2刺突蛋白与人类血管紧张素转换酶-2分子互作的强力阻滞剂的作用机制研究
Idowu A Kehinde,Anu Egbejimi,Manvir Kaur et al.
Idowu A Kehinde et al.
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) infects the host cells through interaction of its spike protein with human angiotensin-converting enzyme 2 (hACE-2). High binding affinity between the viral spike protein and host...
Identification of phytocompounds as newer antiviral drugs against COVID-19 through molecular docking and simulation based study [0.03%]
基于分子对接和模拟的研究识别植物化合物作为针对COVID-19的新一代抗病毒药物
Bipasa Kar,Budheswar Dehury,Mahender Kumar Singh et al.
Bipasa Kar et al.
COVID-19 pandemic has emerged as a global threat with its highly contagious and mutating nature. Several existing antiviral drugs has been worked on, without proper results and meanwhile the virus is mutating rapidly to create more infectio...
Refined models of coordination between Al3+/Mg2+ and enzyme in molecular dynamics simulation in terms of ABEEM polarizable force field [0.03%]
基于ABEEM极化力场的Al3+/Mg2+与酶作用的分子动力学模拟及模型改进
Li-Nan Lu,Cui Liu,Zhong-Zhi Yang et al.
Li-Nan Lu et al.
MFX (AlF30, AlF4- and MgF3-) as transition state analogues of phosphoryl transfer enzymes (enzyme-MFX-TSAs) is of great significance for study of the catalytic mechanism of phosphoryl transfer enzymes. Bonded model and non-bonded model base...
Random walks in a free energy landscape combining augmented molecular dynamics simulations with a dynamic graph neural network model [0.03%]
结合增强分子动力学模拟和动态图神经网络模型的自由能景观中的随机游走
Hiqmet Kamberaj
Hiqmet Kamberaj
In this study, two approaches were applied to enhance the conformational search from molecular dynamics simulations to determine the transition states of a potential energy surface topology. The main focus is on the augmented dynamics using...
The SARS-CoV-2 helicase as a target for antiviral therapy: Identification of potential small molecule inhibitors by in silico modelling [0.03%]
基于计算机模拟的冠状病毒解旋酶靶向抗病毒药物的小分子抑制剂筛选及验证研究
Eleni Pitsillou,Julia Liang,Andrew Hung et al.
Eleni Pitsillou et al.
Although vaccines that provide protection against severe illness from coronavirus disease (COVID-19) have been made available, emerging variant strains of severe acute respiratory syndrome 2 coronavirus 2 (SARS-CoV-2) are of concern. A diff...
Influence of zwitterionic structure design on mixed matrix membrane stability, hydrophilicity, and fouling resistance: A computational study [0.03%]
双离子结构设计对混杂基膜稳定性、亲水性和抗污染性能的影响：一项计算研究
Vu Tan Bui,Amira Abdelrasoul,Dena W McMartin
Vu Tan Bui
Zwitterion-based mixed matrix membranes (MMMs) with designed characteristics of enhanced water flux, selectivity, and fouling mitigation have emerged as a new class of advanced membranes for oilsands process-affected wastewater (OSPW) treat...
Theoretical investigation on the mechanism and kinetics of the OH•‒initiated atmospheric degradation of p-chloroaniline via OH•‒addition and hydrogen abstraction pathways [0.03%]
OH自由基引发的对氯苯胺大气降解机制及反应动力学研究：HO加成与H抽象路径
Maryam Rashidiani,Ehsan Zahedi,Karim Zare et al.
Maryam Rashidiani et al.
Atmospheric oxidative degradation of p-chloroaniline (PCA) initiated by OH• has been studied theoretically at the M06-2X/aug-cc-pVTZ and CBS-QB3//M06-2X/aug-cc-pVTZ levels, coupled with kinetic calculations using the RRKM/ZCT method over t...
Design, preparation and adsorption performances of norfloxacin molecularly imprinted polymers [0.03%]
诺氟沙星分子印迹聚合物的设计、合成及吸附性能研究
Dadong Liang,Xiaoshuang Wang,Jin Liu et al.
Dadong Liang et al.
Here, norfloxacin (NOR) molecularly imprinted polymers (MIPs) exhibiting improved adsorption and selectivity properties were prepared via simulation and experiment. NOR and methacrylic acid (MAA) were employed as the imprinting molecule and...
Combined in silico approach and whole genome sequencing: Acinetobacter baumannii ST218 isolate harboring ADC-73 β-lactamase which has a similar C-loop with ADC-56 and ADC-68 β-lactamase [0.03%]
计算软件结合全基因组测序：分离出的ST218型鲍曼不动极胶菌携带ADC-73头孢菌素酶，其C环与ADC-56和ADC-68相似
Melike Gülbüz,Ayşegül Saral Sariyer
Melike Gülbüz
Purpose: Multidrug-resistant Acinetobacter baumannii is a noteworthy nosocomial-pathogen and these pathogen-borne infections are difficult to treat. It is significant to make strain typing with WGS and to add new genome d...
Molecular insights into the differential dynamics of SARS-CoV-2 variants of concern [0.03%]
SARS-CoV-2关切变异体的不同动态的分子见解
Nabanita Mandal,Aditya K Padhi,Soumya Lipsa Rath
Nabanita Mandal
Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) has affected the lives and livelihood of millions of individuals around the world. It has mutated several times after its first inception, with an estimated two mutations occurrin...