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Effects of oncogenic mutations on the conformational free-energy landscape of EGFR kinase

Proceedings of the National Academy of Sciences - PNAS, 2013-06, Vol.110 (26), p.10616-10621

2013

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From residue coevolution to protein conformational ensembles and functional dynamics

Proceedings of the National Academy of Sciences - PNAS, 2015-11, Vol.112 (44), p.13567-13572

2015

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New advances in metadynamics

Wiley interdisciplinary reviews. Computational molecular science, 2012-09, Vol.2 (5), p.771-779

2012

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Changes in the free-energy landscape of p38α MAP kinase through its canonical activation and binding events as studied by enhanced molecular dynamics simulations

eLife, 2017-04, Vol.6

2017

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Comparing the Efficiency of Biased and Unbiased Molecular Dynamics in Reconstructing the Free Energy Landscape of Met-Enkephalin

Journal of chemical theory and computation, 2010-12, Vol.6 (12), p.3640-3646

2010

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An Allosteric Cross-Talk Between the Activation Loop and the ATP Binding Site Regulates the Activation of Src Kinase

Scientific reports, 2016-04, Vol.6 (1), p.24235-24235, Article 24235

2016

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Consequences of localized frustration for the folding mechanism of the IM7 protein

Proceedings of the National Academy of Sciences - PNAS, 2007-12, Vol.104 (50), p.19825-19830

2007

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The SH2 domain regulates c-Abl kinase activation by a cyclin-like mechanism and remodulation of the hinge motion

PLoS computational biology, 2014-10, Vol.10 (10), p.e1003863

2014

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The Effect of Mutations on Drug Sensitivity and Kinase Activity of Fibroblast Growth Factor Receptors: A Combined Experimental and Theoretical Study

EBioMedicine, 2015-03, Vol.2 (3), p.194-204

2015

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From A to B: A ride in the free energy surfaces of protein G domains suggests how new folds arise

The Journal of chemical physics, 2012-05, Vol.136 (18), p.185101-185101-5

2012

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Lymphotactin: How a protein can adopt two folds

The Journal of chemical physics, 2009-12, Vol.131 (24), p.245105-245105-6

2009

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Conformational Changes and Free Energies in a Proline Isomerase

Journal of chemical theory and computation, 2014-09, Vol.10 (9), p.4169-4174

2014

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The Effect of a Widespread Cancer-Causing Mutation on the Inactive to Active Dynamics of the B‑Raf Kinase

Journal of the American Chemical Society, 2015-04, Vol.137 (16), p.5280-5283

2015

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The Different Flexibility of c-Src and c-Abl Kinases Regulates the Accessibility of a Druggable Inactive Conformation

Journal of the American Chemical Society, 2012-02, Vol.134 (5), p.2496-2499

2012

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The Free Energy Contribution of SH3 and SH2 in c-Abl 1b Autoinhibition Mechanism via a Computational Structure-Based Model

Biophysical journal, 2014-01, Vol.106 (2), p.253a-254a

2014

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A Hybrid All-Atom Structure-Based Model for Protein Folding and Large Scale Conformational Transitions

Journal of chemical theory and computation, 2011-12, Vol.7 (12), p.4208-4217

2011

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Molecular engineering of polymersome surface topology

Science advances, 2016-04, Vol.2 (4), p.e1500948-e1500948

2016

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Dynamics of Large-Scale Protein Conformational Transition and Docking Events using a Hybrid All-Atom Structure Based Model

Biophysical journal, 2012-01, Vol.102 (3), p.260a-261a

2012

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Sequence of events in folding mechanism: Beyond the Gō model

Protein science, 2006-07, Vol.15 (7), p.1638-1652

2006

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The SH2 Domain Regulates c-Abl Kinase Activation by a Cyclin-Like Mechanism and Remodulation of the Hinge Motion: e1003863

PLoS computational biology, 2014-10, Vol.10 (10)

2014

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Early events in protein folding: Is there something more than hydrophobic burst?

Protein science, 2008-08, Vol.17 (8), p.1424-1433

2008

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Design of HIV‐1‐PR inhibitors that do not create resistance: Blocking the folding of single monomers

Protein science, 2005-10, Vol.14 (10), p.2668-2681

2005

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Identification of the folding inhibitors of hen-egg lysozyme: gathering the right tools

European biophysics journal, 2010-05, Vol.39 (6), p.911-919

2010

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Effects of oncogenic mutations on the conformational free-energy landscape of EGFR kinase

From residue coevolution to protein conformational ensembles and functional dynamics

New advances in metadynamics

Changes in the free-energy landscape of p38α MAP kinase through its canonical activation and binding events as studied by enhanced molecular dynamics simulations

Comparing the Efficiency of Biased and Unbiased Molecular Dynamics in Reconstructing the Free Energy Landscape of Met-Enkephalin

An Allosteric Cross-Talk Between the Activation Loop and the ATP Binding Site Regulates the Activation of Src Kinase

Consequences of localized frustration for the folding mechanism of the IM7 protein

The SH2 domain regulates c-Abl kinase activation by a cyclin-like mechanism and remodulation of the hinge motion

The Effect of Mutations on Drug Sensitivity and Kinase Activity of Fibroblast Growth Factor Receptors: A Combined Experimental and Theoretical Study

From A to B: A ride in the free energy surfaces of protein G domains suggests how new folds arise

Lymphotactin: How a protein can adopt two folds

Conformational Changes and Free Energies in a Proline Isomerase

The Effect of a Widespread Cancer-Causing Mutation on the Inactive to Active Dynamics of the B‑Raf Kinase

The Different Flexibility of c-Src and c-Abl Kinases Regulates the Accessibility of a Druggable Inactive Conformation

The Free Energy Contribution of SH3 and SH2 in c-Abl 1b Autoinhibition Mechanism via a Computational Structure-Based Model

A Hybrid All-Atom Structure-Based Model for Protein Folding and Large Scale Conformational Transitions

Molecular engineering of polymersome surface topology

Dynamics of Large-Scale Protein Conformational Transition and Docking Events using a Hybrid All-Atom Structure Based Model

Sequence of events in folding mechanism: Beyond the Gō model

The SH2 Domain Regulates c-Abl Kinase Activation by a Cyclin-Like Mechanism and Remodulation of the Hinge Motion: e1003863

Early events in protein folding: Is there something more than hydrophobic burst?

Design of HIV‐1‐PR inhibitors that do not create resistance: Blocking the folding of single monomers

Identification of the folding inhibitors of hen-egg lysozyme: gathering the right tools

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