검색결과 : 54건
| No. | Article |
|---|---|
| 1 |
Ligand Affinities within the Open-Boundary Molecular Mechanics/Coarse-Grained Framework (I): Alchemical Transformations within the Hamiltonian Adaptive Resolution Scheme Korshunova K, Carloni P Journal of Physical Chemistry B, 125(3), 789, 2021 |
| 2 |
Molecular Basis of CLC Antiporter Inhibition by Fluoride Chiariello MG, Bolnykh V, Ippoliti E, Meloni S, Olsen JMH, Beck T, Rothlisberger U, Fahlke C, Carloni P Journal of the American Chemical Society, 142(16), 7254, 2020 |
| 3 |
Predicting ligand binding poses for low-resolution membrane protein models: Perspectives from multiscale simulations Schneider J, Korshunova K, Musiani F, Alfonso-Prieto M, Giorgetti A, Carloni P Biochemical and Biophysical Research Communications, 498(2), 366, 2018 |
| 4 |
A Strategically Located Arg/Lys Residue Promotes Correct Base Paring During Nucleic Acid Biosynthesis in Polymerases Genna V, Carloni P, De Vivo M Journal of the American Chemical Society, 140(9), 3312, 2018 |
| 5 |
Molecular Dynamics Simulations of the [2Fe-2S] Cluster-Binding Domain of NEET Proteins Reveal Key Molecular Determinants That Induce Their Cluster Transfer/Release Pesce L, Calandrini V, Majault HB, Lipper CH, Rossetti G, Mittler R, Jennings PA, Bauer A, Nechushtai R, Carloni P Journal of Physical Chemistry B, 121(47), 10648, 2017 |
| 6 |
Unbinding Kinetics of a p38 MAP Kinase Type II Inhibitor from Metadynamics Simulations Casasnovas R, Limongelli V, Tiwary P, Carloni P, Parrinello M Journal of the American Chemical Society, 139(13), 4780, 2017 |
| 7 |
A Self-Activated Mechanism for Nucleic Acid Polymerization Catalyzed by DNA/RNA Polymerases Genna V, Vidossich P, Ippoliti E, Carloni P, De Vivo M Journal of the American Chemical Society, 138(44), 14592, 2016 |
| 8 |
Copper Binding to the N-Terminally Acetylated, Naturally Occurring Form of Alpha-Synuclein Induces Local Helical Folding Miotto MC, Valiente-Gabioud AA, Rossetti G, Zweckstetter M, Carloni P, Selenko P, Griesinger C, Binolfi A, Fernandez CO Journal of the American Chemical Society, 137(20), 6444, 2015 |
| 9 |
Molecular Dynamics Simulations Identify Time Scale of Conformational Changes Responsible for Conformational Selection in Molecular Recognition of HIV-1 Transactivation Responsive RNA Musiani F, Rossetti G, Capece L, Gerger TM, Micheletti C, Varani G, Carloni P Journal of the American Chemical Society, 136(44), 15631, 2014 |
| 10 |
Ion Permeation in the NanC Porin from Escherichia coli: Free Energy Calculations along Pathways Identified by Coarse-Grain Simulations Dreyer J, Strodel P, Ippoliti E, Finnerty J, Eisenberg B, Carloni P Journal of Physical Chemistry B, 117(43), 13534, 2013 |