Aspect Ratio and Quantum Confinement Tunable Giant Two-Photon Absorption from 1D CsPbI3 Perovskite Nanorods [0.03%]
一维CsPbI3钙钛矿纳米棒的宽面量子限制及巨两光子吸收性质研究
Avijit Pramanik,Sanchita Kundu,Olorunsola Praise Kolawole et al.
Avijit Pramanik et al.
Herein, we investigate the influence of aspect ratio and quantum confinement on the single-photon (σ1) and two-photon absorption cross-section (σ2) for perovskite CsPbI3 nanorod (NR). Notably, experimentally measured data show extremely h...
Identification of possible binding modes of SARS-CoV-2 spike N-terminal domain for ganglioside GM1 [0.03%]
SARS-CoV-2刺突蛋白N端域与神经节苷脂GM1结合模式的识别
Tanushree Das,Chaitali Mukhopadhyay
Tanushree Das
Coarse-grained molecular dynamics simulations of the lipid bilayer mixture of POPC and cholesterol were carried out in the presence and absence of ganglioside monosialo 1 (GM1) with N - terminal domain (NTD) of SARS-CoV-2 spike glycoprotein...
Infrared spectra of the SARS-CoV-2 spike receptor-binding domain: Molecular dynamics simulations [0.03%]
SARS-CoV-2 病毒刺突受体结合域的红外光谱：分子动力学模拟
Jianbin Du,Ning Yao,Xiangyun Ma et al.
Jianbin Du et al.
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has spread around the world rapidly, which seriously threatens to human health and safety. The rapid detection of the virus in the early stage is very important to prevent the cro...
Constructing high-accuracy theoretical Raman spectra of SARS-CoV-2 spike proteins based on a large fragment method [0.03%]
基于大片段方法构建SARS-CoV-2刺突蛋白的高精度理论拉曼光谱
Shuang Ni,Qiang Yang,Jinling Huang et al.
Shuang Ni et al.
In order to control COVID-19, rapid and accurate detection of the pathogenic, severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), is an urgent task. The target spike proteins of SARS-CoV-2 have been detected experimentally via Ram...
Unraveling the binding mechanism of the active form of Remdesivir to RdRp of SARS-CoV-2 and designing new potential analogues: Insights from molecular dynamics simulations [0.03%]
揭开瑞德西韦活性形式与SARS-CoV-2 RdRp的结合机制并设计新的潜在类似物：来自分子动力学模拟的见解
Muhammad Arba,Nicholas Paradis,Setyanto T Wahyudi et al.
Muhammad Arba et al.
The binding of the active form of Remdesivir (RTP) to RNA-dependent RNA Polymerase (RdRp) of SARS-CoV-2 was studied using molecular dynamics simulation. The RTP maintained the interactions observed in the experimental cryo-EM structure. Nex...
Multiple protonation states in ligand-free SARS-CoV-2 main protease revealed by large-scale quantum molecular dynamics simulations [0.03%]
大规模量子分子动力学模拟揭示了无配体情况下SARS-CoV-2主要蛋白酶的多种质子化状态
Junichi Ono,Uika Koshimizu,Yoshifumi Fukunishi et al.
Junichi Ono et al.
The main protease (Mpro) in severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) catalyzes the cleavage of polyproteins for viral replication. Here, large-scale quantum molecular dynamics and metadynamics simulations for ligand-free...
Investigation of small molecule inhibitors of the SARS-CoV-2 papain-like protease by all-atom microsecond modelling, PELE Monte Carlo simulations, and in vitro activity inhibition [0.03%]
基于全原子微秒建模、PELE蒙特卡罗模拟和体外活性抑制的SARS-CoV-2蛋白酶小分子抑制剂研究
Julia J Liang,Eleni Pitsillou,Katherine Ververis et al.
Julia J Liang et al.
The SARS-CoV-2 papain-like (PLpro) protease is essential for viral replication. We investigated potential antiviral effects of hypericin relative to the well-known noncovalent PLpro inhibitor GRL-0617. Molecular dynamics and PELE Monte Carl...
Improved Indicator Algorithms for Tracking a Hydrated Proton as A Local Structural Defect in Grotthuss Diffusion in Aqueous Solutions [0.03%]
改进的算法对格罗塔斯扩散过程中水溶液中作为局部结构缺陷的溶剂化质子进行追踪
Sahitya Talachutla,Shamik Bhat,Adam W Duster et al.
Sahitya Talachutla et al.
Keeping track of a hydrated proton in dynamics simulations is important and nontrivial. Here, we report two revised algorithms for the proton indicator, a pseudo-atom whose position approximates the location of an excess proton diffusing vi...
In silico investigation to identify potential small molecule inhibitors of the RNA-dependent RNA polymerase (RdRp) nidovirus RdRp-associated nucleotidyltransferase domain [0.03%]
基于计算的调查以识别小分子非典病毒RNA依赖性RNA聚合酶(RdRp)和nidovirus RdRp相关核苷酸转移酶结构域抑制剂潜在化合物
Eleni Pitsillou,Julia Liang,Helen Yu Meng Huang et al.
Eleni Pitsillou et al.
The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) RNA-dependent RNA polymerase (RdRp) is a promising target for antiviral drugs. In this study, a chemical library (n = 300) was screened against the nidovirus RdRp-associated n...
Multistep rational molecular design and combined docking for discovery of novel classes of inhibitors of SARS-CoV-2 main protease 3CLpro [0.03%]
基于多步合理分子设计及结合对接的SARS-CoV-2主要蛋白酶3CL pro 抑制剂类药研发
Roman S Tumskiy,Anastasiia V Tumskaia
Roman S Tumskiy
The main protease (3CLpro) of SARS-CoV and SARS-CoV-2 is a promising target for discovery of novel antiviral agents. In this paper, new possible inhibitors of 3CLpro with high predicted binding affinity were detected through multistep compu...