Revealing the importance of linkers in K-series oxime reactivators for tabun-inhibited AChE using quantum chemical, docking and SMD studies. - Shibaji Ghosh; Nellore Bhanu Chandar; Kalyanashis Jana; Bishwajit Ganguly (J. Comput. Aided Mol. Des., 2017)

Influence of gauche effect on uncharged oxime reactivators for the reactivation of tabun-inhibited AChE: quantum chemical and steered molecular dynamics studies. - Shibaji Ghosh; Kalyanashis Jana; Bishwajit Ganguly (J. Comput. Aided Mol. Des., 2018)

Flexible Fitting of Small Molecules into Electron Microscopy Maps Using Molecular Dynamics Simulations with Neural Network Potentials. - John W. Vant; Shae-Lynn J. Lahey; Kalyanashis Jana; Mrinal Shekhar; Daipayan Sarkar; Barbara H. Munk; Ulrich Kleinekathöfer; Sumit Mittal; Christopher N. Rowley; Abhishek Singharoy (J. Chem. Inf. Model., 2020)