Carol Pacheco Email and Phone Number

I began my journey in Computational Chemistry as an undergraduate in Brazil. I completed my Bachelor's degree in Chemistry by studying tautomer equilibrium using Monte Carlo simulations. My Master's in Material Science focused on IRMOFs ("iso-reticulated metal-organic frameworks") and MY (M = Li, Na, K) zeolites that were studied with molecular modeling methods (ONIOM/Semiempirical) to ascertain their confining effects on chemical reactions. Since then, I have gained substantial experience in employing hybrid QM/MM MD simulations to investigate the reaction mechanisms of proteins. This allowed me to delve into the intricacies of simulating complex biological systems and exploring their behavior at the atomic level.Having dedicated a significant portion of my academic journey (my Ph.D. and postdoc experience) to exploring the behavior of proteins and unraveling their reaction mechanisms, I am well-versed in the challenges and intricacies of simulating and understanding these dynamic processes. My experience utilizing hybrid QM/MM methodologies allows me to bridge the gap between quantum mechanical calculations and molecular mechanics simulations, enabling a more comprehensive investigation of the underlying molecular interactions.Moreover, my background in computational chemistry equips me with a solid foundation in analyzing and interpreting simulation data. I am highly skilled in employing statistical tools to extract meaningful insights and draw accurate conclusions from the information generated by MD, QM/MM, and Monte Carlo simulations.