Reinforcing the membrane-mediated mechanism of action of the anti-tuberculosis candidate drug thioridazine with molecular simulations. - Wojciech Kopec; Himanshu Khandelia (J. Comput. Aided Mol. Des., 2014)

Parameterization of a coarse-grained model of cholesterol with point-dipole electrostatics. - Paulo Siani; Himanshu Khandelia; M. Orsi; Luis Gustavo Dias (J. Comput. Aided Mol. Des., 2018)

On identifying collective displacements in apo-proteins that reveal eventual binding pathways. - Dheeraj Dube; Navjeet Ahalawat; Himanshu Khandelia; Jagannath Mondal; Surajit Sengupta (PLoS Comput. Biol., 2019)

Cholesterol binding to the sterol-sensing region of Niemann Pick C1 protein confines dynamics of its N-terminal domain. - Vikas Dubey; Behruz Bozorg; Daniel Wüstner; Himanshu Khandelia (PLoS Comput. Biol., 2020)