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List of works by Fabio Pietrucci

A Collective Variable for the Efficient Exploration of Protein Beta-Sheet Structures: Application to SH3 and GB1.

scientific article

A kinetic model of trp-cage folding from multiple biased molecular dynamics simulations

scientific article published in August 2009

Ab initiostudy of the vibrational properties of crystallineTeO2: Theα,β, andγphases

scientific article published on 28 March 2006

Atom Vacancies on a Carbon Nanotube: To What Extent Can We Simulate their Effects?

scientific article published in July 2015

Bridging Static and Dynamical Descriptions of Chemical Reactions: An ab Initio Study of CO2 Interacting with Water Molecules

scientific article published on 07 September 2012

CO2 capture in amine solutions: modelling and simulations with non-empirical methods

scientific article published on 31 October 2016

Capture and Release of CO₂ in Monoethanolamine Aqueous Solutions: New Insights from First-Principles Reaction Dynamics.

scientific article published on 3 June 2015

Capturing CO2 in Monoethanolamine (MEA) Aqueous Solutions: Fingerprints of Carbamate Formation Assessed with First-Principles Simulations

scientific article

Characterizing and Understanding Divalent Adsorbates on Carbon Nanotubes with Ab Initio and Classical Approaches: Size, Chirality, and Coverage Effects

scientific article published in October 2014

DFT-derived reactive potentials for the simulation of activated processes: the case of CdTe and CdTe:S.

scientific article published on 31 March 2014

Exploring the universe of protein structures beyond the Protein Data Bank

scientific article (publication date: 2010)

Fate of a Graphene Flake: A New Route toward Fullerenes Disclosed with Ab Initio Simulations

scientific article published on 01 March 2014

Formamide reaction network in gas phase and solution via a unified theoretical approach: Toward a reconciliation of different prebiotic scenarios

scientific article published on 23 November 2015

Formation of nucleobases in a Miller-Urey reducing atmosphere

scientific article

Graph Theory MeetsAb InitioMolecular Dynamics: Atomic Structures and Transformations at the Nanoscale

scientific article published in Physical Review Letters

HIV-1 Protease Dimerization Dynamics Reveals a Transient Druggable Binding Pocket at the Interface.

scientific article

Holo-like and Druggable Protein Conformations from Enhanced Sampling of Binding Pocket Volume and Shape

scientific article published on 28 March 2019

How methane hydrate recovers at very high pressure the hexagonal ice structure

scientific article published on 01 January 2020

Ice VII from aqueous salt solutions: From a glass to a crystal with broken H-bonds.

scientific article published on 26 August 2016

Mapping the Native Conformational Ensemble of Proteins from a Combination of Simulations and Experiments: New Insight into the src-SH3 Domain

scientific article published on 24 May 2013

Metadynamics convergence law in a multidimensional system

scientific article published on 07 May 2010

Multidimensional view of amyloid fibril nucleation in atomistic detail.

scientific article

Navigating at Will on the Water Phase Diagram.

scientific article published on 14 December 2017

Novel electrochemical route to cleaner fuel dimethyl ether.

scientific article

Nucleation process of a fibril precursor in the C-terminal segment of amyloid-β.

scientific article published on 17 April 2013

On the link between polyamorphism and liquid-liquid transition: The case of salty water

scientific article published on 01 July 2019

One-step electric-field driven methane and formaldehyde synthesis from liquid methanol

scientific article

Optimizing the performance of bias-exchange metadynamics: folding a 48-residue LysM domain using a coarse-grained model.

scientific article published in March 2010

PLUMED: A portable plugin for free-energy calculations with molecular dynamics

article

Polymeric phase V of carbon dioxide has not been recovered at ambient pressure and has a unique structure

scientific article published on 17 January 2017

Pre-critical fluctuations and what they disclose about heterogeneous crystal nucleation

scientific article

Prebiotic synthesis of nucleic acids and their building blocks at the atomic level - merging models and mechanisms from advanced computations and experiments

scientific article

Regulation of bestrophins by Ca2+: a theoretical and experimental study

scientific article

Reply to Bada and Cleaves: Ab initio free-energy landscape of Miller-like prebiotic reactions

scientific article published on 8 January 2015

Strategies for the exploration of free energy landscapes: Unity in diversity and challenges ahead

Structural and Kinetic Characterization of the Intrinsically Disordered Protein SeV NTAIL through Enhanced Sampling Simulations.

scientific article published on 19 September 2017

Structural cluster analysis of chemical reactions in solution

scientific article published in August 2013

Substrate binding mechanism of HIV-1 protease from explicit-solvent atomistic simulations.

scientific article published in August 2009

Synthesis of RNA Nucleotides in Plausible Prebiotic Conditions from ab Initio Computer Simulations

scientific article published on 20 August 2018

Systematic comparison of crystalline and amorphous phases: Charting the landscape of water structures and transformations

scientific article published in March 2015

The Fate of a Zwitterion in Water from ab Initio Molecular Dynamics: Monoethanolamine (MEA)-CO2.

scientific article published on 26 December 2012

Topologically frustrated ionisation in a water-ammonia ice mixture

scientific article published on 20 October 2017

Which similarity measure is better for analyzing protein structures in a molecular dynamics trajectory?

article

van der Waals Contribution to the Relative Stability of Aqueous Zn(2+) Coordination States

scientific article

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