Contains associated data, media files and figures from quantum chemistry computational studies on selected molecules and named reactions.
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31 to 40 of 575 Results
HCQ_DFT.txt
Apr 9, 2020 - Studies Investigating Potential Inhibitors of Novel Coronavirus (SARS-CoV-2) COVID-19
Plain Text - 4.3 MB - MD5: 693475d8ff3928e3d02535d02177ee8d
Hydroxychloroquine DFT B3LYP 6-31G(d) energy minimum output data.
HCQ_NBO.31
Apr 9, 2020 - Studies Investigating Potential Inhibitors of Novel Coronavirus (SARS-CoV-2) COVID-19
Unknown - 49.8 KB - MD5: 2f38d89d5bd57e834169532c624d98ec
Hydroxychloroquine DFT B3LYP 6-31G(d) energy minimum NBO output data.
HCQ_NBO.37
Apr 9, 2020 - Studies Investigating Potential Inhibitors of Novel Coronavirus (SARS-CoV-2) COVID-19
Unknown - 2.4 MB - MD5: d557897500a463c2f66202bc692fec14
Hydroxychloroquine DFT B3LYP 6-31G(d) energy minimum NBO output data (natural bonding orbitals).
HCQ_NBO.39
Apr 9, 2020 - Studies Investigating Potential Inhibitors of Novel Coronavirus (SARS-CoV-2) COVID-19
Unknown - 2.4 MB - MD5: 54a8c2bed3fd354890c1a3e6b40553fc
Hydroxychloroquine DFT B3LYP 6-31G(d) energy minimum NBO output data (natural localised molecular orbitals).
HCQ_NBO.40
Apr 9, 2020 - Studies Investigating Potential Inhibitors of Novel Coronavirus (SARS-CoV-2) COVID-19
Unknown - 2.4 MB - MD5: 871e9199a41aac510d5e23d6f0b51971
Hydroxychloroquine DFT B3LYP 6-31G(d) energy minimum NBO output data (molecular orbitals).
HCQ_NBO.46
Apr 9, 2020 - Studies Investigating Potential Inhibitors of Novel Coronavirus (SARS-CoV-2) COVID-19
Unknown - 16.4 KB - MD5: 01f8b7ed46e4e5a516aa716645fee621
Hydroxychloroquine DFT B3LYP 6-31G(d) energy minimum NBO output data.
HCQ_NBO.txt
Apr 9, 2020 - Studies Investigating Potential Inhibitors of Novel Coronavirus (SARS-CoV-2) COVID-19
Plain Text - 2.7 MB - MD5: aa84bf1c8e38569188080b4fd7c074e1
Hydroxychloroquine DFT B3LYP 6-31G(d) energy minimum NBO output data.
Chloroquine.txt
Apr 5, 2020 - Studies Investigating Potential Inhibitors of Novel Coronavirus (SARS-CoV-2) COVID-19
Plain Text - 1.9 MB - MD5: 6f5f8241b0078e9d9fb9cece9ae330cd
Chloroquine PM3 energy minimum output data.
G441524.txt
Apr 3, 2020 - Studies Investigating Potential Inhibitors of Novel Coronavirus (SARS-CoV-2) COVID-19
Plain Text - 2.3 MB - MD5: 0ef719bd9fbaaf4b228e2f1542638708
G441524 PM6 energy minimum output data.
Hydroxychloroquine.txt
Apr 3, 2020 - Studies Investigating Potential Inhibitors of Novel Coronavirus (SARS-CoV-2) COVID-19
Plain Text - 2.0 MB - MD5: 71eb521009a56904824490b3ab3ba79e
Hydroxychloroquine PM3 energy minimum output data.
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