Showing results (11-20 of 25) with videos related to

Sort By:
Pageof 3
Journal of Chemical Theory and Computation|October 22, 2020
Virtual Double-System Single-Box: A Nonequilibrium Alchemical Technique for Absolute Binding Free Energy Calculations: Application to Ligands of the SARS-CoV-2 Main ProteaseMarina Macchiagodena, Marco Pagliai, Maurice Karrenbrock, et al.
Journal of Chemical Information and Modeling|August 7, 2019
Upgrading and Validation of the AMBER Force Field for Histidine and Cysteine Zinc(II)-Binding Residues in Sites with Four Protein LigandsMarina Macchiagodena, Marco Pagliai, Claudia Andreini, et al.
The Journal of Chemical Physics|March 25, 2011
Liquid structure of 1-alkyl-3-methylimidazolium-hexafluorophosphates by wide angle x-ray and neutron scattering and molecular dynamicsMarina Macchiagodena, Lorenzo Gontrani, Fabio Ramondo, et al.
The Journal of Physical Chemistry. B|October 31, 2012
Liquid structure of 1-ethyl-3-methylimidazolium alkyl sulfates by X-ray scattering and molecular dynamicsMarina Macchiagodena, Fabio Ramondo, Alessandro Triolo, et al.
Chemical Communications (Cambridge, England)|July 8, 2020
Interaction of hydroxychloroquine with SARS-CoV2 functional proteins using all-atoms non-equilibrium alchemical simulationsPiero Procacci, Marina Macchiagodena, Marco Pagliai, et al.
Journal of Chemical Theory and Computation|August 11, 2025
Solvation Free Energies of Drug-like Molecules via Fast Growth in an Explicit Solvent: Assessment of the AM1-BCC, RESP/HF/6-31G*, RESP-QM/MM, and ABCG2 Fixed-Charge ApproachesMatteo Orlandi, Yiqi Geng, Marina Macchiagodena, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)|May 9, 2024
The Role of Lysozyme in the Formation of Bioinspired Silicon DioxideMarina Macchiagodena, Marco Fragai, Angelo Gallo, et al.
The Journal of Physical Chemistry. A|November 17, 2022
2-Butanol Aqueous Solutions: A Combined Molecular Dynamics and Small/Wide-Angle X-ray Scattering StudyMarina Macchiagodena, Gavino Bassu, Irene Vettori, et al.
Bioelectrochemistry (Amsterdam, Netherlands)|November 24, 2020
Mycotoxins aptasensing: From molecular docking to electrochemical detection of deoxynivalenolHasret Subak, Giulia Selvolini, Marina Macchiagodena, et al.
Journal of Computational Chemistry|June 13, 2025
Development of a New AMBER Force Field for Cysteine and Histidine Cadmium-Binding Proteins and Its Validation Through QM/MM MD SimulationsMatteo Orlandi, Marina Macchiagodena, Piero Procacci, et al.
Pageof 3