Relative Binding Free Energy between Chemically Distant Compounds Using a Bidirectional Nonequilibrium Approach

por Procacci, Piero
Publicado 2022

Does Hamiltonian Replica Exchange via Lambda-Hopping Enhance the Sampling in Alchemical Free Energy Calculations?

por Procacci, Piero
Publicado 2022

Mounting evidence of FKBP12 implication in neurodegeneration

por Caminati, Gabriella, Procacci, Piero
Publicado 2020

Binding free energy predictions in host-guest systems using Autodock4. A retrospective analysis on SAMPL6, SAMPL7 and SAMPL8 challenges

por Casbarra, Lorenzo, Procacci, Piero
Publicado 2021

On the NS-DSSB unidirectional estimates in the SAMPL6 SAMPLing challenge

por Procacci, Piero, Macchiagodena, Marina
Publicado 2021

Identification of potential binders of the main protease 3CL(pro) of the COVID-19 via structure-based ligand design and molecular modeling

por Macchiagodena, Marina, Pagliai, Marco, Procacci, Piero
Publicado 2020

Characterization of the non-covalent interaction between the PF-07321332 inhibitor and the SARS-CoV-2 main protease

por Macchiagodena, Marina, Pagliai, Marco, Procacci, Piero
Publicado 2022

Characterization of the gravitational wave spectrum from sound waves within the sound shell model

por Roper Pol, Alberto, Procacci, Simona, Caprini, Chiara
Publicado 2023

Virtual Double-System Single-Box for Absolute Dissociation Free Energy Calculations in GROMACS

por Macchiagodena, Marina, Karrenbrock, Maurice, Pagliai, Marco, Procacci, Piero
Publicado 2021

Blocking the FKBP12 induced dendrimeric burst in aberrant aggregation of α-synuclein by using the ElteN378 synthetic inhibitor

por Caminati, Gabriella, Martina, Maria Raffaella, Menichetti, Stefano, Procacci, Piero
Publicado 2019

“Less invasive” surgery in the treatment of cutaneous chronic ulcers of the lower limb in elderly

por Serantoni, S, Palumbo, FP, Procacci, T, Pera, M, Mangiapane, M, Diana, G
Publicado 2010

Tumor–Stroma Cross-Talk in Human Pancreatic Ductal Adenocarcinoma: A Focus on the Effect of the Extracellular Matrix on Tumor Cell Phenotype and Invasive Potential

por Procacci, Patrizia, Moscheni, Claudia, Sartori, Patrizia, Sommariva, Michele, Gagliano, Nicoletta
Publicado 2018

Upgraded AMBER Force Field for Zinc-Binding Residues and Ligands for Predicting Structural Properties and Binding Affinities in Zinc-Proteins

por Macchiagodena, Marina, Pagliai, Marco, Andreini, Claudia, Rosato, Antonio, Procacci, Piero
Publicado 2020

GABA-B receptors in the PNS have a role in Schwann cells differentiation?

por Procacci, Patrizia, Ballabio, Marinella, Castelnovo, Luca F., Mantovani, Cristina, Magnaghi, Valerio
Publicado 2013

Unlocking a Diazirine Long-Lived Nuclear Singlet State via Photochemistry: NMR Detection and Lifetime of an Unstabilized Diazo-Compound

por Procacci, Barbara, Roy, Soumya S., Norcott, Philip, Turner, Norman, Duckett, Simon B.
Publicado 2018

New approaches in the management of multiple sclerosis

por Barten, Laurie J, Allington, Douglas R, Procacci, Kendra A, Rivey, Michael P
Publicado 2010

Virtual Double-System Single-Box: A Nonequilibrium Alchemical Technique for Absolute Binding Free Energy Calculations: Application to Ligands of the SARS-CoV-2 Main Protease

por Macchiagodena, Marina, Pagliai, Marco, Karrenbrock, Maurice, Guarnieri, Guido, Iannone, Francesco, Procacci, Piero
Publicado 2020