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Atomistic Simulations

Atomistic Simulations

The Atomistic Simulations research line has been recently opened among Istituto Italiano di Tecnologia. For more information, please, contact the Principal Investigator Michele Parrinello

IIT Publications List

Publications
2019
Brotzakis Z.F., Limongelli V., Parrinello M.
Accelerating the Calculation of Protein-Ligand Binding Free Energy and Residence Times Using Dynamically Optimized Collective Variables
Journal of Chemical Theory and Computation, vol. 15, (no. 1), pp. 743-750
2019
Piccini G., Parrinello M.
Accurate Quantum Chemical Free Energies at Affordable Cost
Journal of Physical Chemistry Letters, vol. 10, (no. 13), pp. 3727-3731
2019
Rizzi V., Mendels D., Sicilia E., Parrinello M.
Blind Search for Complex Chemical Pathways Using Harmonic Linear Discriminant Analysis
Journal of Chemical Theory and Computation, vol. 15, (no. 8), pp. 4507-4515
2019
Capelli R., Bochicchio A., Piccini G., Casasnovas R., Carloni P., Parrinello M.
Chasing the Full Free Energy Landscape of Neuroreceptor/Ligand Unbinding by Metadynamics Simulations
Journal of Chemical Theory and Computation, vol. 15, (no. 5), pp. 3354-3361
2019
Brotzakis Z.F., Parrinello M.
Enhanced Sampling of Protein Conformational Transitions via Dynamically Optimized Collective Variables
Journal of Chemical Theory and Computation

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