Dhruva K. Chakravorty

Rational Design of Particle Mesh Ewald Compatible Lennard-Jones Parameters for +2 Metal Cations in Explicit Solvent

Pengfei Li, Benjamin P. Roberts, Dhruva K. Chakravorty et al. · Journal of Chemical Theory and Computation · 2013 · 765 citations

Insight into the Cation−π Interaction at the Metal Binding Site of the Copper Metallochaperone CusF

Dhruva K. Chakravorty, Bing Wang, Melek N. Ucisik et al. · Journal of the American Chemical Society · 2011 · 54 citations · Full text

Materials Science, Inorganic Chemistry, Biological Inorganic Chemistry +15

Simulations of Allosteric Motions in the Zinc Sensor CzrA

Dhruva K. Chakravorty, Bing Wang, Chul Won Lee et al. · Journal of the American Chemical Society · 2011 · 49 citations · Full text

Solution Structure of <i>Mycobacterium tuberculosis</i> NmtR in the Apo State: Insights into Ni(II)-Mediated Allostery

Chul Won Lee, Dhruva K. Chakravorty, Feng-Ming James Chang et al. · Biochemistry · 2012 · 43 citations · Full text

Molecular Biology, Analytical Ultracentrifugation, Apo State +18

Hybrid Quantum/Classical Molecular Dynamics Simulations of the Proton Transfer Reactions Catalyzed by Ketosteroid Isomerase: Analysis of Hydrogen Bonding, Conformational Motions, and Electrostatics

Dhruva K. Chakravorty, Alexander V. Soudackov, Sharon Hammes‐Schiffer · Biochemistry · 2009 · 36 citations

Enzyme Active Site, Ketosteroid Isomerase, Engineering +14