Exploration vs Convergence Speed in Adaptive-Bias Enhanced Sampling

por Invernizzi, Michele, Parrinello, Michele
Publicado 2022

Energetics and Structural Characterization of the large-scale Functional Motion of Adenylate Kinase

por Formoso, Elena, Limongelli, Vittorio, Parrinello, Michele
Publicado 2015

Metadynamics studies of crystal nucleation

por Giberti, Federico, Salvalaglio, Matteo, Parrinello, Michele
Publicado 2015

Water regulates the residence time of Benzamidine in Trypsin

por Ansari, Narjes, Rizzi, Valerio, Parrinello, Michele
Publicado 2022

Kinetics of Drug Release from Clay Using Enhanced Sampling Methods

por Borrego-Sánchez, Ana, Debnath, Jayashrita, Parrinello, Michele
Publicado 2022

The role of water in host-guest interaction

por Rizzi, Valerio, Bonati, Luigi, Ansari, Narjes, Parrinello, Michele
Publicado 2021

Multiple Routes and Milestones in the Folding of HIV–1 Protease Monomer

por Bonomi, Massimiliano, Barducci, Alessandro, Gervasio, Francesco L., Parrinello, Michele
Publicado 2010

Molecular dynamics simulations of liquid silica crystallization

por Niu, Haiyang, Piaggi, Pablo M., Invernizzi, Michele, Parrinello, Michele
Publicado 2018

Ab initio phase diagram and nucleation of gallium

por Niu, Haiyang, Bonati, Luigi, Piaggi, Pablo M., Parrinello, Michele
Publicado 2020

Concentration gradient driven molecular dynamics: a new method for simulations of membrane permeation and separation

por Ozcan, Aydin, Perego, Claudio, Salvalaglio, Matteo, Parrinello, Michele, Yazaydin, Ozgur
Publicado 2017

Controversial Effects of D-Amino Acid Oxidase Activator (DAOA)/G72 on D-Amino Acid Oxidase (DAO) Activity in Human Neuronal, Astrocyte and Kidney Cell Lines: The N-methyl D-asparta...

por Jagannath, Vinita, Brotzakis, Zacharias Faidon, Parrinello, Michele, Walitza, Susanne, Grünblatt, Edna
Publicado 2017

Mechanistic insight into ligand binding to G-quadruplex DNA

por Di Leva, Francesco Saverio, Novellino, Ettore, Cavalli, Andrea, Parrinello, Michele, Limongelli, Vittorio
Publicado 2014

Integrating NMR and simulations reveals motions in the UUCG tetraloop

por Bottaro, Sandro, Nichols, Parker J, Vögeli, Beat, Parrinello, Michele, Lindorff-Larsen, Kresten
Publicado 2020

Solubility of Organic Salts in Solvent–Antisolvent Mixtures: A Combined Experimental and Molecular Dynamics Simulations Approach

por Bjelobrk, Zoran, Rajagopalan, Ashwin Kumar, Mendels, Dan, Karmakar, Tarak, Parrinello, Michele, Mazzotti, Marco
Publicado 2022

Insight into the Folding Inhibition of the HIV-1 Protease by a Small Peptide

por Bonomi, Massimiliano, Gervasio, Francesco L., Tiana, Guido, Provasi, Davide, Broglia, Ricardo A., Parrinello, Michele
Publicado 2007

Confinement effects and acid strength in zeolites

por Grifoni, Emanuele, Piccini, GiovanniMaria, Lercher, Johannes A., Glezakou, Vassiliki-Alexandra, Rousseau, Roger, Parrinello, Michele
Publicado 2021

G-triplex structure and formation propensity

por Cerofolini, Linda, Amato, Jussara, Giachetti, Andrea, Limongelli, Vittorio, Novellino, Ettore, Parrinello, Michele, Fragai, Marco, Randazzo, Antonio, Luchinat, Claudio
Publicado 2014

Ligand binding to telomeric G-quadruplex DNA investigated by funnel-metadynamics simulations

por Moraca, Federica, Amato, Jussara, Ortuso, Francesco, Artese, Anna, Pagano, Bruno, Novellino, Ettore, Alcaro, Stefano, Parrinello, Michele, Limongelli, Vittorio
Publicado 2017

A combined molecular dynamics and experimental study of two-step process enabling low-temperature formation of phase-pure α-FAPbI(3)

por Ahlawat, Paramvir, Hinderhofer, Alexander, Alharbi, Essa A., Lu, Haizhou, Ummadisingu, Amita, Niu, Haiyang, Invernizzi, Michele, Zakeeruddin, Shaik Mohammed, Dar, M. Ibrahim, Schreiber, Frank, Hagfeldt, Anders, Grätzel, Michael, Rothlisberger, Ursula, Parrinello, Michele
Publicado 2021