Escaping free-energy minima

Por Laio, Alessandro, Parrinello, Michele
Publicado em 2002

Linking Well-Tempered Metadynamics Simulations with Experiments

Por Barducci, Alessandro, Bonomi, Massimiliano, Parrinello, Michele
Publicado em 2010

Funnel metadynamics as accurate binding free-energy method

Por Limongelli, Vittorio, Bonomi, Massimiliano, Parrinello, Michele
Publicado em 2013

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

Por Formoso, Elena, Limongelli, Vittorio, Parrinello, Michele
Publicado no Sci Rep (2015)

Metadynamics studies of crystal nucleation

Por Giberti, Federico, Salvalaglio, Matteo, Parrinello, Michele
Publicado no IUCrJ (2015)

Enhanced, targeted sampling of high-dimensional free-energy landscapes using variationally enhanced sampling, with an application to chignolin

Por Shaffer, Patrick, Valsson, Omar, Parrinello, Michele
Publicado no Proc Natl Acad Sci U S A (2016)

Coarse graining from variationally enhanced sampling applied to the Ginzburg–Landau model

Por Invernizzi, Michele, Valsson, Omar, Parrinello, Michele
Publicado no Proc Natl Acad Sci U S A (2017)

Probing the Mechanism of pH-Induced Large-Scale Conformational Changes in Dengue Virus Envelope Protein Using Atomistic Simulations

Por Prakash, Meher K., Barducci, Alessandro, Parrinello, Michele
Publicado em 2010

A self-learning algorithm for biased molecular dynamics

Por Tribello, Gareth A., Ceriotti, Michele, Parrinello, Michele
Publicado em 2010

Simplifying the representation of complex free-energy landscapes using sketch-map

Por Ceriotti, Michele, Tribello, Gareth A., Parrinello, Michele
Publicado em 2011

Using sketch-map coordinates to analyze and bias molecular dynamics simulations

Por Tribello, Gareth A., Ceriotti, Michele, Parrinello, Michele
Publicado em 2012

Locating binding poses in protein-ligand systems using reconnaissance metadynamics

Por Söderhjelm, Pär, Tribello, Gareth A., Parrinello, Michele
Publicado em 2012

Anomalous water diffusion in salt solutions

Por Ding, Yun, Hassanali, Ali A., Parrinello, Michele
Publicado em 2014

Microscopic Mechanism of Antibiotics Translocation through a Porin

Por Ceccarelli, Matteo, Danelon, Christophe, Laio, Alessandro, Parrinello, Michele
Publicado em 2004

The allosteric communication pathways in KIX domain of CBP

Por Palazzesi, Ferruccio, Barducci, Alessandro, Tollinger, Martin, Parrinello, Michele
Publicado em 2013

Kinetics of protein–ligand unbinding: Predicting pathways, rates, and rate-limiting steps

Por Tiwary, Pratyush, Limongelli, Vittorio, Salvalaglio, Matteo, Parrinello, Michele
Publicado no Proc Natl Acad Sci U S A (2015)

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

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

On the recombination of hydronium and hydroxide ions in water

Por Hassanali, Ali, Prakash, Meher K., Eshet, Hagai, Parrinello, Michele
Publicado em 2011

Nuclear quantum effects and hydrogen bond fluctuations in water

Por Ceriotti, Michele, Cuny, Jérôme, Parrinello, Michele, Manolopoulos, David E.
Publicado em 2013

Free-energy landscape of protein oligomerization from atomistic simulations

Por Barducci, Alessandro, Bonomi, Massimiliano, Prakash, Meher K., Parrinello, Michele
Publicado em 2013