IBBR Publications

Found 3 results
Filters: Author is Rupakheti, Chetan  [Clear All Filters]
2020
Lin F-Y, Huang J, Pandey P, Rupakheti C, Li J, Roux B, Mackerell AD. Further Optimization and Validation of the Classical Drude Polarizable Protein Force Field. J Chem Theory Comput. 2020 .
Rupakheti C, Lamoureux G, Mackerell AD, Roux B. Statistical mechanics of polarizable force fields based on classical Drude oscillators with dynamical propagation by the dual-thermostat extended Lagrangian. J Chem Phys. 2020 ;153(11):114108.
2018
Boulanger E, Huang L, Rupakheti C, Mackerell AD, Roux B. Optimized Lennard-Jones Parameters for Druglike Small Molecules. J Chem Theory Comput. 2018 .