Stereoselective glycosylation reactions with 2-deoxyglucose: a computational study of some catalysts [0.03%]
关于2-脱氧葡萄糖立体选择性糖基化反应的一些催化剂的计算研究
Spencer Haisha,Hien M Nguyen,H Bernhard Schlegel
Spencer Haisha
2-Deoxy glycosides are important components of many oligosaccharides with antibiotic and anti-cancer activity, but their synthesis can be very challenging. Phenanthrolines and substituted pyridines promote stereoselective glycosylation of 1...
Investigation of the effects of N-Acetylglucosamine on the stability of the spike protein in SARS-CoV-2 by molecular dynamics simulations [0.03%]
基于分子动力学模拟 investigation the effect of N-乙酰葡萄糖胺对SARS-CoV-2刺突蛋白稳定性的研究
E Deniz Tekin
E Deniz Tekin
A lot of effort has been made in developing vaccine and therapeutic agents against the SARS-CoV-2, concentrating on the Spike protein that binds angiotensin-converting enzyme 2 on human cells. Nowadays, some researches study the role of the...
Trivalent and pentavalent atoms doped boron nitride nanosheets as Favipiravir drug carriers for the treatment of COVID-19 using computational approaches [0.03%]
基于计算方法使用三价和五价掺杂的硼氮纳米片作为氟伏洛韦药物载体用于治疗COVID-19
Afiya Akter Piya,Tanvir Ahmed,Md Abdul Khaleque et al.
Afiya Akter Piya et al.
In our DFT investigations, pristine BNNS as well as trivalent and pentavalent atoms doped BNNS have been taken into consideration for Favipiravir (FPV) drug carriers for the treatment of COVID-19. Among the nanosheets, In doped BNNS (BN(In)...
SARS-CoV spike proteins can compete for electrolytes in physiological fluids according to structure-based quantum-chemical calculations [0.03%]
基于结构的量子化学计算冠状病毒刺突蛋白可以竞争生理液体中的电解质
Enrico Margiotta,Célia Fonseca Guerra
Enrico Margiotta
The trimeric spike (S) glycoprotein is the trojan horse and the stronghold of the severe acute respiratory syndrome coronaviruses. Although several structures of the S-protein have been solved, a complete understanding of all its functions ...
Preliminary investigation of drug impurities associated with the anti-influenza drug Favipiravir - An insilico approach [0.03%]
favipiravir抗流感药物杂质的初步研究——一种计算方法研究药物杂质的新策略
S Anil Kumar,B L Bhaskar
S Anil Kumar
The role of repurposed or modified antiviral drugs has become more significant during the current global pandemic of SARS Covid-19. In the present study, four structurally analogous impurity molecules of antiviral drug Favipiravir are selec...
Computational analysis of functional monomers used in molecular imprinting for promising COVID-19 detection [0.03%]
计算分析用于分子印迹的的功能单体以期在有前景的COVID-19检测中的应用
Hasan Cubuk,Mehmet Ozbil,Pinar Cakir Hatir
Hasan Cubuk
Today, severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has recently caused a severe outbreak worldwide. There are still several challenges in COVID-19 diagnoses, such as limited reagents, equipment, and long turnaround times. I...
On constitutional isomers and tautomers of oxadiazolones and their mono- and disulfur analogues (C2H2N2XY; X, Y = S, O) [0.03%]
关于氧化氮唑酮及相应硫代化合物的同 Constitutional Isomerism 和 Tautomerism 研究(C₂H₂N₂XY;X，Y=S,O)
Grażyna Karpińska,Jan Cz Dobrowolski
Grażyna Karpińska
The constitutional isomers and tautomers of oxadiazolones, as well as their mono- and disulfur analogues, were calculated at the B3LYP/aug-cc-pVDZ level. Four groups of 30 molecules each were considered: oxadiazolone, oxadiazolthione, thiad...
Wigner High Electron Correlation Regime in Nonuniform Electron Density Systems: Kinetic and Correlation-Kinetic Aspects [0.03%]
非均匀电子系统中的Wigner强关联 regime： 从动力学角度和相关动力学角度分析
Doug Achan,Lou Massa,Viraht Sahni
Doug Achan
The Wigner high electron correlation regime is characterized in the literature by an electron-interaction energy much greater than the kinetic energy. Via the 'quantal Newtonian' first law, we discover that for a nonuniform electron density...
Eamonn F Healy
Eamonn F Healy
The π-complex theory developed by Michael J. S. Dewar in 1949 has had its most profound impact as part of the Dewar-Chatt-Duncanson model, a seminal and foundational contribution to the field of organometallic chemistry. Over time it has d...
Error assessment in molecular dynamics trajectories using computed NMR chemical shifts [0.03%]
基于计算的核磁共振化学位移的动力学轨迹误差评估
David R Koes,John K Vries
David R Koes
Accurate chemical shifts for the atoms in molecular mechanics (MD) trajectories can be obtained from quantum mechanical (QM) calculations that depend solely on the coordinates of the atoms in the localized regions surrounding atoms of inter...