The Atomistic Simulations research unit has been recently opened among Istituto Italiano di Tecnologia. For more information, please, contact the Principal Investigator Michele Parrinello
Atomistic Simulations
The latest publications
2024
Ruiz Munevar M.J., Rizzi V., Portioli C., Vidossich P., Cao E., Parrinello M., Cancedda L., De Vivo M.
Cation Chloride Cotransporter NKCC1 Operates through a Rocking-Bundle Mechanism
Journal of the American Chemical Society, vol. 146, (no. 1), pp. 552-566
2024
Zhang J., Zhang O., Bonati L., Hou T.
Combining Transition Path Sampling with Data-Driven Collective Variables through a Reactivity-Biased Shooting Algorithm
Journal of Chemical Theory and Computation, vol. 20, (no. 11), pp. 4523-4532
2024
Kang P., Trizio E., Parrinello M.
Computing the committor with the committor to study the transition state ensemble
Nature Computational Science, vol. 4, (no. 6), pp. 451-460
Principal Investigator
Atomistic Simulations
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