Mechanisms of allosteric regulation in molecular recognition, studied with explicit-solvent molecular dynamics and MMPBSA post-analysis.
Computational models and tools to characterize intrinsically disordered proteins, integrating molecular dynamics with NMR measurements.
Extending MMPBSA protein–ligand binding-affinity calculations to membrane proteins, with and without channels.
Linear and nonlinear finite-difference Poisson–Boltzmann (FDPB) solvers for the NVIDIA CUDA platform.