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List of works by Marco Cecchini

A Linear Interaction Energy Model for Cavitand Host-Guest Binding Affinities

A Monte Carlo study of the chiral columnar organizations of dissymmetric discotic mesogens

A conformational transition in the myosin VI converter contributes to the variable step size

scientific article published on 15 November 2011

A gating mechanism of pentameric ligand-gated ion channels

scientific article published on 16 September 2013

A molecular dynamics approach to the structural characterization of amyloid aggregation.

scientific article published on 26 January 2006

A simplified confinement method for calculating absolute free energies and free energy and entropy differences

scientific article published on 10 January 2013

A supramolecular strategy to leverage the liquid-phase exfoliation of graphene in the presence of surfactants: unraveling the role of the length of fatty acids

scientific article published on 15 December 2014

Accurate Calculation of Conformational Free Energy Differences in Explicit Water: The Confinement–Solvation Free Energy Approach

scientific article published on 09 April 2015

Accurate and Efficient Calculation of the Desorption Energy of Small Molecules from Graphene

Adsorption of Aromatic and Anti-Aromatic Systems on Graphene through π−π Stacking

Allosteric communication in myosin V: from small conformational changes to large directed movements

scientific article (publication date: 2008)

Allosteric regulation of pentameric ligand-gated ion channels: an emerging mechanistic perspective

scientific article

An Ion-Permeable State of the Glycine Receptor Captured by Molecular Dynamics

article

An intermediate along the recovery stroke of myosin VI revealed by X-ray crystallography and molecular dynamics

article published in the Proceedings of the National Academy of Sciences of the United States of America

Atomically Precise Prediction of 2D Self-Assembly of Weakly Bonded Nanostructures: STM Insight into Concentration-Dependent Architectures

scientific article published on 24 November 2015

Atomistic Simulations of 2D Bicomponent Self-Assembly: From Molecular Recognition to Self-Healing

scientific article published on 29 November 2010

Automated docking of highly flexible ligands by genetic algorithms: a critical assessment

scientific article published in February 2004

Calculation of free-energy differences by confinement simulations. Application to peptide conformers

scientific article published on July 2009

Computational Approaches to the Chemical Equilibrium Constant in Protein-ligand Binding

scientific article

Conformational Free-Energy Difference of a Miniprotein from Nonequilibrium Simulations

Discovery of cell-permeable non-peptide inhibitors of beta-secretase by high-throughput docking and continuum electrostatics calculations

scientific article published in August 2005

Harnessing complexity in molecular self-assembly using computer simulations

scientific article published on 26 February 2018

In silico discovery of beta-secretase inhibitors

scientific article published in April 2006

Modeling the adsorption equilibrium of small-molecule gases on graphene: effect of the volume to surface ratio

scientific article published in February 2018

Multibasin Quasi-Harmonic Approach for the Calculation of the Configurational Entropy of Small Molecules in Solution

scientific article published on 07 January 2021

Myosin MyTH4-FERM structures highlight important principles of convergent evolution.

scientific article published on 10 May 2016

On the Functional Annotation of Open-Channel Structures in the Glycine Receptor

scientific article published on 01 June 2020

Perchlorination of Coronene Enhances its Propensity for Self-Assembly on Graphene.

scientific article published on 14 December 2015

Photo-switchable tweezers illuminate pore-opening motions of an ATP-gated P2X ion channel

scientific article published on 25 January 2016

Pi release from myosin: a simulation analysis of possible pathways

scientific article

Predicting molecular self-assembly at surfaces: a statistical thermodynamics and modeling approach

scientific article published on 9 November 2016

Predicting self-assembly: from empirism to determinism

scientific article published on 19 March 2012

Quantum Corrections to the Free Energy Difference between Peptides and Proteins Conformers

scientific article published on 18 August 2015

Replica exchange molecular dynamics simulations of amyloid peptide aggregation

article

Self-templating 2D supramolecular networks: a new avenue to reach control over a bilayer formation

scientific article published on 27 July 2011

Space and Time Evolution of the Electrostatic Potential During the Activation of a Visual Pigment.

scientific article published on 20 June 2016

Surface-induced selection during in situ photoswitching at the solid/liquid interface

scientific article

The myosin X motor is optimized for movement on actin bundles

scientific article

The nicotinic acetylcholine receptor and its prokaryotic homologues: Structure, conformational transitions & allosteric modulation

scientific article published on 18 December 2014

Un-gating and allosteric modulation of a pentameric ligand-gated ion channel captured by molecular dynamics.

scientific article published on 25 October 2017

Wordom: a program for efficient analysis of molecular dynamics simulations

scientific article published on 23 August 2007

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