My background is in chemical dynamics, biophysics, spectroscopy, and multi-scale modeling of biochemical systems from the very small (Quantum Mechanics/Molecular Mechanics) to the very large (Coarse-Grained Molecular Dynamics). I'm currently using a variety of tools, such as Alchemical Free Energy Calculations, to understand small molecule binding to nucleic acids.
Full Publications:
FE-ToolKit: A Versatile Software Suite for Analysis of High-Dimensional Free Energy Surfaces and Alchemical Free Energy Networks
(2025) 65, 5273-5279 DOI:10.1021/acs.jcim.5c00554
Free energy simulations play a pivotal role in diverse biological applications, including enzyme design, drug discovery, and biomolecular engineering. The characterization of high-dimensional free energy surfaces underlying complex enzymatic mechanisms necessitates extensive sampling through umbrella sampling or string method simulations. Accurate ranking of target-binding free energies across large ligand libraries relies on comprehensive alchemical free energy calculations organized into thermodynamic networks. The predictive accuracy of these methods hinges on robust, scalable tools for networkwide data analysis and extraction of physical properties from heterogeneous simulation data. Here, we introduce FE-ToolKit, a versatile software suite for the automated analysis of free energy surfaces, minimum free energy paths, and alchemical free energy networks (thermodynamic graphs).