Identification of inhibitors against SARS-CoV-2 variants of concern using virtual screening and metadynamics-based enhanced sampling [0.03%]
利用虚拟筛选和元动力学增强采样识别针对SARS-CoV-2变异株的抑制剂
Nabanita Mandal,Soumya Lipsa Rath
Nabanita Mandal
Among the variants of SARS-CoV-2, some are more infectious than the Wild-type. Interestingly, these mutations enable the virus to evade the therapeutic efforts. Hence, there is a need for candidate drug molecules that can potently bind with...
Probing the mechanical properties of ORF3a protein, a transmembrane channel of SARS-CoV-2 virus: Molecular dynamics study [0.03%]
一种SARS-CoV-2病毒的ORF3a蛋白（跨膜通道）力学性能的分子动力学研究
Vahid Mahmoudi Maymand,Omid Bavi,Abbas Karami
Vahid Mahmoudi Maymand
SARS-CoV-2-encoded accessory protein ORF3a was found to be a conserved coronavirus protein that shows crucial roles in apoptosis in cells as well as in virus release and replications. To complete the knowledge and identify the unknown of th...
Searching for potential inhibitors of SARS-COV-2 main protease using supervised learning and perturbation calculations [0.03%]
基于监督学习和扰动计算的SARS-CoV-2主要蛋白酶潜在抑制剂的研究
Trung Hai Nguyen,Nguyen Minh Tam,Mai Van Tuan et al.
Trung Hai Nguyen et al.
Inhibiting the biological activity of SARS-CoV-2 Mpro can prevent viral replication. In this context, a hybrid approach using knowledge- and physics-based methods was proposed to characterize potential inhibitors for SARS-CoV-2 Mpro. Initia...
Zenan Zhao,Simin Cao,Haoyang Li et al.
Zenan Zhao et al.
Thiazole orange (TO), an asymmetric cyanine dye, has been widely used in biomolecular detection and imaging of DNA/ RNA in gels, due to its unique fluorogenic behavior: fluorescence of free dye in aqueous solution is very weak but emission ...
Exploration of In-silico screening of therapeutic agents against SARS-CoV-2 [0.03%]
针对SARS-CoV-2的药物筛选研究
Yamini Thakur,Rama Pande
Yamini Thakur
In the present investigation, molecular docking studies have been performed using AutoDock Vina to investigate the role of ligand-binding affinity at the hydrophobic pocket of COVID-19. The knowledge of the binding of protein receptors with...
Binding of SARS-COV-2 (COVID-19) and SARS-COV to human ACE2: Identifying binding sites and consequences on ACE2 stiffness [0.03%]
SARS-CoV-2（COVID-19）和SARS-CoV与人类ACE2结合：识别结合位点及对ACE2刚度的影响
H M Nasrullah Faisal,Kalpana S Katti,Dinesh R Katti
H M Nasrullah Faisal
The SARS-CoV-2 coronavirus (COVID-19) that is causing the massive global pandemic exhibits similar human cell invasion mechanism as the coronavirus SARS-CoV, which had significantly lower fatalities. The cell membrane protein Angiotensin-co...
Exact eigenenergies of a model of vibronically coupled electron transfer reactions [0.03%]
振动耦合电子转移反应模型的精确能级
Yangyi Lu,Dongping Zhong
Yangyi Lu
We present the first exact solution to the time-independent Schrödinger equation of a model Hamiltonian consisting of a vibrational mode coupled to three electronic states. This Hamiltonian serves as a generic model for photo-induced elect...
Molecular modeling evaluation of the binding effect of five protease inhibitors to COVID-19 main protease [0.03%]
五种蛋白酶抑制剂与新型冠状病毒主要蛋白酶结合效应的分子模拟评价
Jian Liu,You Zhai,Lijun Liang et al.
Jian Liu et al.
Coronavirus disease 2019 (COVID-19) has caused more than 840,000 deaths as of 31 August 2020 in the whole world. The COVID-19 main protease (Mpro) has been validated as an attractive target for drug design. In this work, the binding mechani...
Graphical representation methods: How well do they discriminate between homologous gene sequences? [0.03%]
图形表示方法：同源基因序列的区分效果如何？
Dwaipayan Sen,Proyasha Roy,Ashesh Nandy et al.
Dwaipayan Sen et al.
Graphical representation methods constitute a class of alignment-free techniques for comparative study of biomolecular sequences. In this brief commentary, we study how well some of these methods can discriminate among closely related genes...