Binding free energy calculation with QM/MM hybrid methods for Abl-Kinase inhibitor

Por Dubey, Kshatresh Dutta, Ojha, Rajendra Prasad
Publicado em 2010

MD simulations and QM/MM calculations show that single-site mutations of cytochrome P450(BM3) alter the active site’s complexity and the chemoselectivity of oxidation without chang...

Por Dubey, Kshatresh Dutta, Wang, Binju, Vajpai, Manu, Shaik, Sason
Publicado no Chem Sci (2017)

Naphthalenediimide-Linked Bisbenzimidazole Derivatives as Telomeric G-Quadruplex-Stabilizing Ligands with Improved Anticancer Activity

Por Sur, Souvik, Tiwari, Vinod, Sinha, Devapriya, Kamran, Mohammad Zahid, Dubey, Kshatresh Dutta, Suresh Kumar, Gopinatha, Tandon, Vibha
Publicado no ACS Omega (2017)