MOLECOLAB

MOLECOLAB

Modelling Light
MOLECOLAB

MOLECOLAB

and Environment
MOLECOLAB

MOLECOLAB

in Complex Systems

Excited States of Xanthophylls Revisited: Toward the Simulation of Biologically Relevant Systems

Excited States of Xanthophylls Revisited: Toward the Simulation of Biologically Relevant Systems

Xanthophylls are a class of oxygen-containing carotenoids, which play a fundamental role in light-harvesting pigment−protein complexes and in many photoresponsive proteins. The complexity of the manifold of the electronic states...

New review on Annual Review of Physical Chemistry

New review on Annual Review of Physical Chemistry

Multiscale models combining quantum mechanical and classical descriptions are a very popular strategy to simulate properties and processes of complex systems. Many alternative formulations have been developed, and they are...

New article on the Journal of Physical Chemistry

New article on the Journal of Physical Chemistry

We present an extension of the polarizable quantum mechanical (QM)/AMOEBA approach to enhanced sampling techniques. This is achieved by connecting the enhanced sampling PLUMED library to the machinery based on...

 

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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