Sfoglia per ???browse.type.metadata.subjectall??? QM/MM
All-Atom Simulations Decrypt the Molecular Terms of RNA Catalysis in the Exon-Ligation Step of the Spliceosome
2020-01-01 Borisek, J.; Magistrato, A.
All-atom simulations to studying metallodrugs/target interactions
2021-01-01 Janos, P.; Spinello, A.; Magistrato, A.
Balanced dual acting compounds targeting aromatase and estrogen receptor α as an emerging therapeutic opportunity to counteract estrogen responsive breast cancer
2021-01-01 Caciolla, J.; Martini, S.; Spinello, A.; Pavlin, M.; Turrini, E.; Simonelli, F.; Belluti, F.; Rampa, A.; Bisi, A.; Fimognari, C.; Zaffaroni, N.; Gobbi, S.; Magistrato, A.
The catalytic mechanism of steroidogenic cytochromes P450 from all-atom simulations: Entwinement with membrane environment, redox partners, and post-transcriptional regulation
2019-01-01 Spinello, A.; Ritacco, I.; Magistrato, A.
A comparative theoretical study of dipeptide solvation in water
2006-01-01 Hugosson, H. W.; Laio, A.; Maurer, P.; Rothlisberger, U.
Computing Metal-Binding Proteins for Therapeutic Benefit
2021-01-01 Spinello, A.; Borisek, J.; Pavlin, M.; Janos, P.; Magistrato, A.
The conformational plasticity of the selectivity filter methionines controls the in-cell Cu(I) uptake through the CTR1 transporter
2022-01-01 Janos, P.; Aupic, J.; Ruthstein, S.; Magistrato, A.
Enzymatic and Inhibition Mechanism of Human Aromatase (CYP19A1) Enzyme. A Computational Perspective from QM/MM and Classical Molecular Dynamics Simulations
2016-01-01 Sgrignani, Jacopo; Cavalli, Andrea; Colombo, Giorgio; Magistrato, Alessandra
An Expanded Two-Zn2+-Ion Motif Orchestrates Pre-mRNA Maturation in the 3′-End Processing Endonuclease Machinery
2021-01-01 Borisek, J.; Magistrato, A.
Frontiers of metal-coordinating drug design
2020-01-01 Palermo, G.; Spinello, A.; Saha, A.; Magistrato, A.
Pre-mRNA Splicing: An Evolutionary Computational Journey from Ribozymes to Spliceosome
2017-10-18 Casalino, Lorenzo
Reaction mechanism of caspases: Insights from QM/MM Car-Parrinello simulations
2003-01-01 Sulpizi, M; Laio, A; Vandevondele, J; Cattaneo, A; Rothlisberger, U; Carloni, P
Understanding In-line Probing Experiments by Modeling Cleavage of Non-reactive RNA Nucleotides
2017-01-01 Mlynsky, Vojtech; Bussi, Giovanni
Unraveling the impact of cysteine-to-serine mutations on the structural and functional properties of Cu(I)-binding proteins
2019-01-01 Pavlin, M.; Qasem, Z.; Sameach, H.; Gevorkyan-Airapetov, L.; Ritacco, I.; Ruthstein, S.; Magistrato, A.
Unraveling the molecular mechanism of Pre-mRNA splicing from Multi-Scale simulations
2019-01-01 Casalino, L.; Magistrato, A.
Legenda icone
- file ad accesso aperto
- file disponibili sulla rete interna
- file disponibili agli utenti autorizzati
- file disponibili solo agli amministratori
- file sotto embargo
- nessun file disponibile