Machine learning methods for small data challenges in molecular science
B Dou, Z Zhu, E Merkurjev, L Ke, L Chen… - Chemical …, 2023 - ACS Publications
Small data are often used in scientific and engineering research due to the presence of
various constraints, such as time, cost, ethics, privacy, security, and technical limitations in …
various constraints, such as time, cost, ethics, privacy, security, and technical limitations in …
Molecular basis of SARS-CoV-2 infection and rational design of potential antiviral agents: modeling and simulation approaches
A Frances-Monerris, C Hognon, T Miclot… - Journal of Proteome …, 2020 - ACS Publications
The emergence in late 2019 of the coronavirus SARS-CoV-2 has resulted in the
breakthrough of the COVID-19 pandemic that is presently affecting a growing number of …
breakthrough of the COVID-19 pandemic that is presently affecting a growing number of …
[HTML][HTML] Calendulaglycoside A showing potential activity against SARS-CoV-2 main protease: Molecular docking, molecular dynamics, and SAR studies
Background and aim The discovery of drugs capable of inhibiting SARS-CoV-2 is a priority
for human beings due to the severity of the global health pandemic caused by COVID-19. To …
for human beings due to the severity of the global health pandemic caused by COVID-19. To …
Modelling conformational state dynamics and its role on infection for SARS-CoV-2 Spike protein variants
The SARS-CoV-2 Spike protein needs to be in an open-state conformation to interact with
ACE2 to initiate viral entry. We utilise coarse-grained normal mode analysis to model the …
ACE2 to initiate viral entry. We utilise coarse-grained normal mode analysis to model the …
Structure-Based Discovery of Novel Nonpeptide Inhibitors Targeting SARS-CoV-2 Mpro
J Yang, X Lin, N Xing, Z Zhang, H Zhang… - Journal of Chemical …, 2021 - ACS Publications
The continual spread of novel coronavirus disease 2019 (COVID-19) is caused by severe
acute respiratory syndrome coronavirus 2 (SARS-CoV-2), posing a severe threat to the …
acute respiratory syndrome coronavirus 2 (SARS-CoV-2), posing a severe threat to the …
Accelerating COVID-19 research using molecular dynamics simulation
The COVID-19 pandemic has emerged as a global medico-socio-economic disaster. Given
the lack of effective therapeutics against SARS-CoV-2, scientists are racing to disseminate …
the lack of effective therapeutics against SARS-CoV-2, scientists are racing to disseminate …
Functional map of SARS-CoV-2 3CL protease reveals tolerant and immutable sites
Summary The SARS-CoV-2 3CL protease (3CL pro) is an attractive therapeutic target, as it
is essential to the virus and highly conserved among coronaviruses. However, our current …
is essential to the virus and highly conserved among coronaviruses. However, our current …
The impact of D614G mutation of SARS-COV-2 on the efficacy of anti-viral drugs: A comparative molecular docking and molecular dynamics study
D614G is one of the most reported mutations in the spike protein of SARS-COV-2 that has
altered some crucial characteristics of coronaviruses, such as rate of infection and binding …
altered some crucial characteristics of coronaviruses, such as rate of infection and binding …
A Computational Approach to Elucidate the Interactions of Chemicals From Artemisia annua Targeted Toward SARS-CoV-2 Main Protease Inhibition for COVID-19 …
The inhibitory potential of Artemisia annua, a well-known antimalarial herb, against several
viruses, including the coronavirus, is increasingly gaining recognition. The plant extract has …
viruses, including the coronavirus, is increasingly gaining recognition. The plant extract has …
[HTML][HTML] Antiviral peptides against the main protease of SARS-CoV-2: A molecular docking and dynamics study
The recent coronavirus outbreak has changed the world's economy and health sectors due
to the high mortality and transmission rates. Because the development of new effective …
to the high mortality and transmission rates. Because the development of new effective …