Ab Initio Study of Ionized Amino Acids
This work falls within the framework of protein imaging, where very intense fields are used to collect diffraction patterns, and proteins begin to explode while they are imaged. The study aims at being the first step into modeling the response of proteins under intense x-rays irradiation, based on ab initio calculation. The resource-craving first-principles calculations are performed on amino acids, the building blocks of proteins, and the results are intended to be used to build a model of the behavior of proteins. The simulations will be performed using the software UQuantChem to perform Quantum-Mechanical Molecular Dynamics; the code was developed in order to be suitable for this type of study.