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I am Enrico Riccardi, Ph.D. in chemical engineering, currently working as a Researcher at NTNU University, in Trondheim, Norway and Visiting Researcher in Elena's group.
I am expert in Molecular Dynamics simulations with focus on interfaces and transition events.
On interfaces, I studied the adsorption of biomolecules on charged porous media, developed a method to compute locally the mechanical properties of the interphase regions (the regions adjacent to an interface) in soft matter materials.
Furthermore, I studied the behaviour of complex surfactants at the interphase, their self-assembly in close collaboration with experimental group to provide theoretical model able to explain their findings.
The main interests during my collaboration with CBL at the Danish Cancer Society are two:
(i) The exchange of knowledge of actual problems in computational biochemistry with the most advanced computational approaches currently available.
(ii) To construct a direct link between method developers and users in order to efficiently approach open computational challenges.
We plan to apply recently developed path sampling methods to systems with biological and cancer relevance resolved in full atomistic details.
We intend to apply state of the art molecular dynamic strategies to investigate the dynamic of a cascade of long-range conformational change in protein side chains from a distal to the active site, a mechanism which defines the activity of the protein using Cyclophilin-A as a model system. The multidisciplinary investigation (Computational Chemistry and Computational Biology) would define a common framework that would (i) provide a valuable direct reference to improve the existing computational tools to investigate large scale problems (proteins), (ii) obtain a dynamical description of the conformational changes of Cyclophilin-A, (iii) open the venue for future applications of this method to predict mutations that can rescue the wild type behavior in CypA non-functional variants.
Additional information and publications:
I am also involved in the development of a strategy to further increase the predictive potential of molecular dynamics simulations for transition events (rare event methods, transition interface sampling). Rare event methods are becoming an established strategy to sample unlikely events and their rate. Between the different developed strategies based on transition path sampling (TPS), replica exchange transmission interface sampling (RETIS) has been reported as one of the most efficient and precise methods. To further improve its sampling efficiency, we have designed a strategy based on new Monte Carlo moves to generate relevant dynamical paths with a significantly lower correlation. The new Monte Carlo are named stone skipping and web throwing.
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