Contact details

+39 0577 585730

Università di Siena - Dip. di Biotecnologie Mediche,
Policlinico Le Scotte - Palazzina amministrativa, Viale Bracci, 2 - 53100 - Siena.
Unità Bioingegneria, Piano 1.
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Simone Furini, PhD, is a researcher at the Department of Medical Biotechnologies of the University of Siena. His main area of expertise is the simulation of biological systems at the molecular and cellular level.

PhD (Bioengineering), Alma Mater Studiorum – Università di Bologna, Italy. (2008)

M.E. (Electronical Engineering), Alma Mater Studiorum- Università di Bologna, Italy (2003)

Assistant Professor at the Department of Medical Biotechnologies University of Siena, Italy. 2009-Present

Visiting fellow at the Department of Physical Chemistry, University of Pannonia, Veszprém, Hungary, 2016

Visiting fellow at the Department of Chemistry, King’s College London, UK, 2013

Post-doctoral researcher; Alma Mater Studiorum- Università di Bologna, Italy. 2008

The aim of my research activity is how to include atomic and molecular details in numerical simulations of biological systems. The current research projects span a broad set of topics, including conduction across biological membranes, protein-DNA interactions, and mathematical modelling of regulatory gene networks.

Ion Channels. Ion channels are membrane proteins that regulate the passage of ions across cell membranes. At a first glance, they could be described as hydrophilic pores that span the (hydrophobic) core of lipid membranes. But ion channels are fairly complicated pores: they select the permeable ion species, and they open and close in response to chemical/physical stimuli. The human genome codes for hundreds of ion channels, and these proteins are crucial for several biological processes, including muscular contraction, signaling in the nervous system, and cellular homeostasis. The common ground of my research activities about ion channels is how to relate the atomic structure of these membrane proteins to their functional characteristics. To this aim, I adopt different simulation approaches, ranging from continuum models of electrodiffusion, to Brownian dynamics, and full atomistic simulations. The pros and cons of these strategies (more details = higher computational cost) asks for a combined usage of mathematical models at different scales. How to link atomic simulations with coarse models, and finally to experimental data, is a fundamental part of my research.

Regulatory Gene Networks. Synthetic biology aims to adopt the principles of engineering to the design of synthetic devices based on biological systems. The rational design of biological systems necessarily requires a quantitative understanding of the processes governing their dynamics. The aim of my research activity in the field is to simulate the behavior of gene regulatory networks by deterministic and stochastic modelling in order to understand how engineering principles could be applied to the design of gene networks with well-defined functional features.

Research by Simone Furini

When calculating the free-energy of ions permeating membrane proteins, an initial decision to make is how many ions needs to be included in the calculation. This decision is usually based on previous knowledge (both experiments and simulations), and on the intuition of the researcher. But intuition might be wrong… And taking the number of ions wrong might render free-energy profiles that are not r...

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Published inMolecular Dynamics

Periodic Boundary Conditions are almost universally adopted in simulations of biological systems at the microscopic scale, in order to replicate as close as possible the experimental environment, while keeping the number of particles to a minimum. While PBC are generally great, they do not allow to simulate gradients in-between the two sides of the simulation box, as these are actually the same si...

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Published inMolecular Dynamics

Na+ channels have high-conductivity to sodium ions, while at the same time being almost completely impermeable to potassium ion. The first characteristic suggests loose atomic interactions between the permeating particles and the channel. On the other hand, it is hard to imagine how selectivity between two similar ion species might be possible under these loose atomic interactions. In this study,...

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Published inMolecular Dynamics

The selectivity of ion channels to different ion species is crucial for important biological processes, as nerve transmission and muscular contraction. Thanks to the availability of experimental atomic structures of several ion channels, including K+-channels, Na+-channels and Ca2+-channels, it is now possible to investigate the microscopic details of conduction and selectivity. As ion conduction...

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Published inMolecular Dynamics

The binding of proteins to DNA controls many cellular events, including gene expression. In order to work properly, DNA binding proteins need to find their target sequences on DNA with high speed and accuracy. The recognition of the specific DNA binding site requires intimate contacts between the protein and the DNA molecule. However, strong atomic interactions between the two molecules are expect...

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Published inMolecular Dynamics