How Can MD Simulations Be Integrated with Experimental Data?
Integrating MD simulations with experimental data can enhance the understanding of catalytic processes. Experimental techniques such as X-ray crystallography, NMR spectroscopy, and IR spectroscopy provide structural and dynamic information that can be used to validate and refine MD models. Conversely, MD simulations can help interpret experimental results by providing atomic-level insights that are not directly accessible experimentally. This synergy between simulations and experiments leads to a more comprehensive understanding of catalytic phenomena.
