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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.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.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.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.Bioelectrochemistry (Amsterdam, Netherlands)|November 24, 2020
Mycotoxins aptasensing: From molecular docking to electrochemical detection of deoxynivalenolHasret Subak, Giulia Selvolini, Marina Macchiagodena, et al.Physical Chemistry Chemical Physics : PCCP|June 19, 2019
Solvation free energies via alchemical simulations: let's get honest about sampling, once morePiero ProcacciJournal of Computer-Aided Molecular Design|April 12, 2020
A remark on the efficiency of the double-system/single-box nonequilibrium approach in the SAMPL6 SAMPLing challengePiero ProcacciThe Journal of Chemical Physics|April 24, 2015
Unbiased free energy estimates in fast nonequilibrium transformations using Gaussian mixturesPiero ProcacciJournal of Chemical Theory and Computation|June 7, 2018
Myeloid Cell Leukemia 1 Inhibition: An in Silico Study Using Non-equilibrium Fast Double Annihilation TechnologyPiero ProcacciJournal of Computational Chemistry|May 14, 2025
PDBrestore: A Free Web Interface for Processing and Fixing Protein Chains From Raw PDB FilesPiero ProcacciPageof 10