Molecolab Pisa
@molecolabpisa.bsky.social
Computational Chemistry Research Group at the University of Pisa, Italy https://molecolab.dcci.unipi.it/
Our work combines AlphaFold modeling, MD simulations, polarizable QM/MM calculations, and electron transfer modeling, to provide an unprecedented insight into the electron transfer cascade at the basis of birds’ magnetoreception. doi.org/10.1021/acs.jpclett.5c01814
Multiscale Simulation of Photoinduced Electron Transfer in Cryptochrome 4 from European Robin and Pigeon Indicates a Conserved Dynamics
Cryptochrome 4 (Cry4) is a leading candidate for mediating magnetoreception in birds. Upon photoexcitation of its flavin adenine dinucleotide (FAD) cofactor, Cry4 initiates an electron transfer (ET) c...
doi.org
August 28, 2025 at 9:45 AM
Our work combines AlphaFold modeling, MD simulations, polarizable QM/MM calculations, and electron transfer modeling, to provide an unprecedented insight into the electron transfer cascade at the basis of birds’ magnetoreception. doi.org/10.1021/acs.jpclett.5c01814
Want to know more? Have a look at Patrizia's paper in Digital Discovery doi.org/10.1039/D4DD...
Electrostatic embedding machine learning for ground and excited state molecular dynamics of solvated molecules
The application of quantum mechanics (QM)/molecular mechanics (MM) models for studying dynamics in complex systems is nowadays well established. However, their significant limitation is the high compu...
doi.org
May 7, 2025 at 4:16 PM
Want to know more? Have a look at Patrizia's paper in Digital Discovery doi.org/10.1039/D4DD...