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Pubblicazioni anno 2022

  1. Bortoli, M.; Campeggio, J.; Orian, L.; Zerbetto, M.; Polimeno, A. Parameter Free Evaluation of SN2 Reaction Rates for Halide Substitution in Halomethane. Phys. Chem. Chem. Phy. 2022, 24, 7474–7480.
  2. Pshetitsky, Y.; Mendelman, N.; Li, Z.; Zerbetto, M.; Buck, M.; Meirovitch, E. Microsecond MD Simulations of the Plexin-B1 RBD: N-H Probability Density as Descriptor of Structural Dynamics, Dimerization-Related Conformational Entropy, and Transient Dimer Asymmetry. J. Phys. Chem. B 2022, 126, 6396–6407.
  3. Mendelman, N.; Pshetitsky, Y.; Li, Z.; Zerbetto, M.; Buck, M.; Meirovitch, E. Microsecond MD Simulations of the Plexin-B1 RBD: 2. N-H Probability Densities and Conformational Entropy in Ligand-Free, Rac1-Bound, and Dimer RBD. J. Phys. Chem. B 2022, 126, 6408–6418