MOLECOLAB

MOLECOLAB

Modelling Light
MOLECOLAB

MOLECOLAB

and Environment
MOLECOLAB

MOLECOLAB

in Complex Systems

New perspective on Physical Chemistry Chemical Physics

New perspective on Physical Chemistry Chemical Physics

What are the new directions in multiscale QM/MM simulations? In our new perspective we share our point of view on the future of polarizable QM/MM, with a focus on the...

“Eolo Scrocco” prize awarded to Dr. Lorenzo Cupellini

“Eolo Scrocco” prize awarded to Dr. Lorenzo Cupellini

Dr. Lorenzo Cupellini was awarded the “Eolo Scrocco” prize from the Theoretical and Computational Chemistry division of the Italian Chemical Society.

New Article on Mol Phys

New Article on Mol Phys

Can we use NMR chemical shifts to validate the structure of light-sensing proteins? Two different structures have been proposed for a photoreceptor protein belonging to the Blue Light-Using Flavin family.

 

logo soloMoLECoLab (Modeling Light & Environment in Complex Systems) is a research group at the Department of Chemistry of the University of Pisa.
Our research mainly focuses on the development of multi-scale approaches based on the integration of quantum chemistry and classical models and their implementation in efficient computational codes.
The classical models combine continuum (IEFPCM, ddCOSMO) and polarizable MM (MMPol, AMOEBA) descriptions in a fully coupled way.
The main field of application of our methods is the simulation of light-driven processes in molecules or supramolecular aggregates embedded in complex environments going from biomatrices to composite systems where different “objects” of molecular, nano and mesoscopic scale are coupled together.

 

NEW VIDEO: LHCII

NEW VIDEO: LH2 hq

Molecolab
Dipartimento di Chimica e Chimica Industriale
Via Giuseppe Moruzzi, 13
56124 - Pisa, Italy

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