Molecular dynamics

My molecular dynamics (MD) expertise covers a broad spectrum of methodologies and applications, particularly in modeling complex biomolecular systems, materials, and chemical reactions at an atomic scale. Beyond classical MD, I am proficient in quantum mechanics/molecular mechanics (QM/MM) and ab initio molecular simulations, leveraging interfaces with ORCA and Psi4.

I regularly perform comprehensive analyses to derive meaningful atomistic insights from MD simulations, including but not limited to structural and energetic characterization, hydrogen bonding analysis, radial distribution functions, diffusion and viscosity assessments, and detailed reaction pathway exploration. My proficiency extends to developing and implementing robust computational workflows to ensure the reproducibility and accuracy of MD simulations and analyses.