Charmaine S M Chu,Jack D Simpson,Paul M O&#x;Neill et al.
Charmaine S M Chu et al.
In modern drug discovery, detection of a compound's potential mutagenicity is crucial. However, the traditional method of mutagenicity detection using the Ames test is costly and time consuming as the compounds need to be synthesised and th...
Investigation of structural analogs of hydroxychloroquine for SARS-CoV-2 main protease (Mpro): A computational drug discovery study [0.03%]
羟氯喹的结构类似物对SARS-CoV-2主蛋白酶(Mpro)的研究：计算药物发现研究
Saima Reyaz,Alvea Tasneem,Gyan Prakash Rai et al.
Saima Reyaz et al.
The main protease (Mpro) is the key enzyme of nCOVID-19 and plays a decisive role that makes it an attractive drug target. Multiple analysis of crystal structures reveals the presence of W1, W2, and W3 water locations in the active site poc...
Extremely large static and dynamic nonlinear optical response of small superalkali clusters NM3M' (M, M'=Li, Na, K) [0.03%]
小的超碱性团簇NM3M'(M,M'= Li,Na,K)极大的静态和动态非线性光学响应
Atazaz Ahsin,Khurshid Ayub
Atazaz Ahsin
Exploring novel nonlinear optical (NLO) materials with excess electron properties is essential for advancing the use of excess electron compounds in optics. The studied superalkali clusters NM3M' (M, M' = Li, Na, K) are thermodynamically st...
Molecular dynamics study of conformation transition from helix to sheet of Aβ42 peptide [0.03%]
Aβ42肽从螺旋到片层构象转变的分子动力学研究
Min Zhou,Huilin Wen,Huimin Lei et al.
Min Zhou et al.
Aβ42 peptides can form helix and sheet structure under different conditions. The conformational conversion is closely associated with Aβ peptides aggregation and their neurotoxicity. But the transition from helix to sheet is not be clearl...
A DFT study of the double (3 + 2) cycloaddition of nitrile oxides and allenoates for the formation of spirobiisoxazolines [0.03%]
硝基氧化物和丙烯酸盐双(3+2)环加成反应生成螺双异恶唑啉的DFT研究
Isaac Ofori,George Baffour Pipim,Richard Tia et al.
Isaac Ofori et al.
The molecular mechanism of the double (3 + 2) cycloaddition (32CA) reaction between nitrile oxides and allenoates has been studied using density functional theory at the M06-2X/6-311G (d,p) level of theory. In the first 32CA, the nitrile ox...
Characterization of the interactions of ADAMTS13 CUB1 domain to WT- and GOF-Spacer domain by molecular dynamics simulation [0.03%]
ADAMTS13 CUB1结构域与WT和GOF-Spacer结构域相互作用的分子动力学模拟研究
Junxian Yang,Zhiwei Wu,Xubin Xie et al.
Junxian Yang et al.
Metalloprotease ADAMTS13 specifically cleaves VWF (von Willebrand Factor) to prevent excessive platelet aggregation and thrombus formation at the sites of vascular injury. To avoid non-specific cleavage, ADAMTS13 has the auto-inhibition eff...
Molecular dynamics study of CDC25BR492L mutant causing the activity decrease of CDC25B [0.03%]
CDC25B R492L突变导致的酶活性降低的分子动力学研究
Hao-Xin Li,Wen-Yu Yang,Li-Peng Li et al.
Hao-Xin Li et al.
Cell division cycle 25B (CDC25B) was responsible for regulating the various stages of cell division in the cell cycle. R492L was one of the common types of CDC25B mutants. Researches showed that compared to CDC25BWT, CDC25BR492L mutant had ...
Magnetic behaviors of an antiferromagnetic/ferromagnetic bilayer in a time-dependent magnetic field [0.03%]
反铁磁/铁磁双层膜在时变外磁场中的磁行为研究
Dan Lv,Jin-Cheng Liu,Fan Zhang et al.
Dan Lv et al.
In this paper, we have applied Monte Carlo method to investigate the magnetic behaviors of the antiferromagnetic/ferromagnetic mixed spin-5/2 and spin-3/2 Ising bilayer system in a time-dependent magnetic field. We have analyzed the magneti...
Design a novel type of excess electron compounds with large nonlinear optical responses using group 12 elements (Zn, Cd and Hg) [0.03%]
设计一类基于第12族元素(Zn，Cd和Hg)的非线性光学效应强的大负电荷数化合物
Bicheng Zhang,Jiaqi Wen,Yuze Zhang et al.
Bicheng Zhang et al.
Based on the interesting Janus-type all-cis1,2,3,4,5,6-hexafluorocyclohexane (1) molecule, a novel type of excess electron compounds MF-1-MH (MF = Li, Na and K, MH = Zn, Cd and Hg) were designed theoretically. The geometric structures, elec...
A comprehensive theoretical analysis of Curtius rearrangement of syn-syn and syn-anti conformers of oxalyl diazide [0.03%]
关于草酰叠氮合成异构体的Curtius重排反应的全面理论分析
Roghaye Taherian,Behzad Chahkandi,Ehsan Zahedi
Roghaye Taherian
The complete theoretical study of thermal Curtius rearrangement of syn-syn and syn-anti conformers of oxalyl diazide, in the gas phase and in solution has been established for the first time. The inexplicit solvent effect was taken into acc...