Zobrazeno 1 - 3
of 3
pro vyhledávání: '"Reena Jaglan"'
Autor:
Divya B. Korlepara, Vasavi C. S., Rakesh Srivastava, Pradeep Kumar Pal, Saalim H. Raza, Vishal Kumar, Shivam Pandit, Aathira G. Nair, Sanjana Pandey, Shubham Sharma, Shruti Jeurkar, Kavita Thakran, Reena Jaglan, Shivangi Verma, Indhu Ramachandran, Prathit Chatterjee, Divya Nayar, U. Deva Priyakumar
Publikováno v:
Scientific Data, Vol 11, Iss 1, Pp 1-9 (2024)
Abstract Computing binding affinities is of great importance in drug discovery pipeline and its prediction using advanced machine learning methods still remains a major challenge as the existing datasets and models do not consider the dynamic feature
Externí odkaz:
https://doaj.org/article/5b18ec8f9dee48fface94244fcebe6b1
Autor:
Divya B. Korlepara, C. S. Vasavi, Rakesh Srivastava, Pradeep Kumar Pal, Saalim H. Raza, Vishal Kumar, Shivam Pandit, Aathira G. Nair, Sanjana Pandey, Shubham Sharma, Shruti Jeurkar, Kavita Thakran, Reena Jaglan, Shivangi Verma, Indhu Ramachandran, Prathit Chatterjee, Divya Nayar, U. Deva Priyakumar
Publikováno v:
Scientific Data, Vol 11, Iss 1, Pp 1-2 (2024)
Externí odkaz:
https://doaj.org/article/20a9ef12d5f44db6ac1cf80c7db7fb34
Autor:
Reena Jaglan, Debasish Mandal
Publikováno v:
Computational and Theoretical Chemistry. 1187:112920
The contribution of the nature of potential energy surface (PES) on quantum mechanical tunneling have been investigated for a series of hydrogen atom transfer (HAT) reactions at state-of-the-art composite CBS-QB3 and modified G4MP2 method. Two series
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3595526be7f5fb76fb2936a322e4eb34
https://doi.org/10.1016/j.comptc.2020.112920
https://doi.org/10.1016/j.comptc.2020.112920