The MPSim-Dock hierarchical docking algorithm: Application to the eight trypsin inhibitor cocrystals. - Art E. Cho; John A. Wendel; Nagarajan Vaidehi; Peter M. Kekenes-Huskey; Wely B. Floriano; Prabal K. Maiti; William A. Goddard III (J. Comput. Chem., 2005)

Dendrimer building toolkit: Model building and characterization of various dendrimer architectures. - Vishal Maingi; Vaibhav Jain; Prasad V. Bharatam; Prabal K. Maiti (J. Comput. Chem., 2012)

Predicting the DNA Conductance Using a Deep Feedforward Neural Network Model. - Abhishek Aggarwal; Vinayak Vinayak; Saientan Bag; Chiranjib Bhattacharyya; Umesh V. Waghmare; Prabal K. Maiti (J. Chem. Inf. Model., 2021)

Concerted Interactions between Multiple gp41 Trimers and the Target Cell Lipidome May Be Required for HIV-1 Entry. - Biswajit Gorai; Anil Kumar Sahoo; Anand Srivastava; Narendra M. Dixit; Prabal K. Maiti (J. Chem. Inf. Model., 2021)

Unifying Mixed Gas Adsorption in Molecular Sieve Membranes and MOFs using Machine Learning. - Subhadeep Dasgupta; Amal R. S; Prabal K. Maiti (CoRR, 2024)