Insights into the inhibitory potential of selective phytochemicals against Mpro of 2019-nCoV: a computer-aided study [0.03%]
基于计算机辅助的针对2019-nCoV-Mpro的选择性植物化学成分抑制潜能研究的新见解
Nouman Rasool,Ammara Akhtar,Waqar Hussain
Nouman Rasool
At the end of December 2019, a novel strain of coronavirus, given the name of 2019-nCoV, emerged for exhibiting symptoms of severe acute respiratory syndrome. The virus is spreading rapidly in China and around the globe, affecting thousands...
A theoretical investigation of the structure of 2-nitropyridine- N-oxide and the dependency of the NO2 torsional motion on the applied wavefunction and basis set [0.03%]
理论研究2-硝基吡啶-N-氧化物的结构及硝基扭转运动对波函数和基组的依赖性
Marwan Dakkouri,Volker Typke
Marwan Dakkouri
HF, B3LYP, and MP2 wave functions in combination with Pople 6-31, 6-311 augmented with polarization functions on all atoms and Dunning double- and triple-zeta basis sets have been employed to investigate the structures and torsional potenti...
A Comparison of the Structure and Bonding in the Aliphatic Boronic R-B(OH)2 and Borinic R-BH(OH) acids (R=H; NH2, OH, and F): A Computational Investigation [0.03%]
链状硼酸盐R-B(OH)₂和硼烷酸盐R-BH(OH)(R=H、NH₂、OH以及F)的结构与结合能力比较：计算研究
Niny Z Rao,Joseph D Larkin,Charles W Bock
Niny Z Rao
Boronic acids, R-B(OH)2, play an important role in synthetic, biological, medicinal, and materials chemistry. This investigation compares the structure and bonding surrounding the boron atoms in the simple aliphatic boronic acids, R-B(OH)2 ...
Monosubstituted Phenylboronic Acids, R-B(OH)2 (R = C6H5, C6H4CH3, C6H4NH2, C6H4OH, and C6H4F): A Computational Investigation [0.03%]
单取代苯基硼酸酯R-B(OH)₂ (R = C₆H₅，C₆H₄CH₃，C₆H₄NH₂，C₆H₄OH和C₆H₄F)：计算研究
Niny Z Rao,Joseph D Larkin,Charles W Bock
Niny Z Rao
Phenylboronic acids (PBAs) are an important class of compounds with diverse applications in synthetic, biological, medicinal, and materials chemistry. In this investigation we report structural and thermochemical parameters for several mono...
Theoretical studies of a singlet oxygen-releasing dioxapaddlane (1,4-diicosa naphthalene-1,4-endoperoxide) [0.03%]
关于一种释放singlet氧的dioxapaddlane(1,4-二乙烯基金刚烷-1,4-内过氧化物)的理论研究
Alvaro Castillo,Alexander Greer
Alvaro Castillo
Theoretical calculations have been used to examine singlet oxygen release from a naphthalene endoperoxide which bears a flexible (CH(2))(22) polymethylene "lid". Monte Carlo and ONIOM calculations that incorporated semi-empirical and densit...