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Structural and thermodynamical properties of early human amylin oligomers using replica exchange molecular dynamics: mutation effect of three key residues F15, H18 and F23

Physical chemistry chemical physics : PCCP, 2017, Vol.19 (46), p.31290-31299

2017

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Exploring potential energy surfaces to reach saddle points above convex regions

The Journal of chemical physics, 2024-06, Vol.160 (23)

2024

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Strain-driven diffusion process during silicon oxidation investigated by coupling density functional theory and activation relaxation technique

The Journal of chemical physics, 2017-08, Vol.147 (5), p.054701-054701

2017

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Energy landscape of small clusters of self-interstitial dumbbells in iron

Physical review. B, Condensed matter and materials physics, 2011-03, Vol.83 (9), Article 094119

2011

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Investigating the kinetics of the formation of a C Cottrell atmosphere around a screw dislocation in bcc iron: a mixed-lattice atomistic kinetic Monte-Carlo analysis

Journal of physics. Condensed matter, 2021-02, Vol.33 (6), p.065704-065704

2021

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Interaction between interstitial carbon atoms and a ½ 1 1 1 self-interstitial atoms loop in an iron matrix: a combined DFT, off lattice KMC and MD study

Journal of physics. Condensed matter, 2018-08, Vol.30 (33), p.335901-335901

2018

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Event-Based Relaxation of Continuous Disordered Systems

Physical review letters, 1996-11, Vol.77 (21), p.4358-4361

1996

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Structural and thermodynamical properties of early human amylin oligomers using replica exchange molecular dynamics: mutation effect of three key residues F15, H18 and F23Electronic supplementary information (ESI) available. See DOI: 10.1039/c7cp06463b

2017-11

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Ab initio study of the diffusion mechanisms of gallium in a silicon matrix

The European physical journal. B, Condensed matter physics, 2008-07, Vol.64 (2), p.165-172

2008

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Holographic multiscale method used with non-biased atomistic forcefields for simulation of large transformations in protein

Journal of physics. Conference series, 2012-01, Vol.341 (1), p.12015-15

2012

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Chemical bonding effects on the brittle-to-ductile transition in metallic glasses

Acta materialia, 2020-04, Vol.188, p.273-281

2020

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An atomic-level perspective of shear band formation and interaction in monolithic metallic glasses

Applied materials today, 2020-12, Vol.21, p.100828, Article 100828

2020

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pARTn: A plugin implementation of the Activation Relaxation Technique nouveau that takes over the FIRE minimisation algorithm

Computer physics communications, 2024-02, Vol.295, p.108961, Article 108961

2024

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Sampling small-scale and large-scale conformational changes in proteins and molecular complexes

The Journal of chemical physics, 2007-03, Vol.126 (10), p.105101-105101

2007

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Synchronization by Disorder in Coupled Systems

Physical review letters, 1996-07, Vol.77 (5), p.968-971

Mousseau, N

1996

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Ab initio characterization of arsenic vacancy diffusion pathways in GaAs with SIEST-A-RT

Applied physics. A, Materials science & processing, 2007-03, Vol.86 (3), p.309-312

2007

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Matrix proteinase inhibition by AE-941, a multifunctional antiangiogenic compound

Anticancer research, 2001-01, Vol.21 (1A), p.145

2001

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Exploring the Early Steps of Amyloid Peptide Aggregation by Computers

Accounts of chemical research, 2005-11, Vol.38 (11), p.885-891

2005

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Dependence of the vibrational spectra of amorphous silicon on the defect concentration and ring distribution

Journal of physics. Condensed matter, 1999-12, Vol.11 (48), p.9647-9658

1999

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ARTIST: An activated method in internal coordinate space for sampling protein energy landscapes

Proteins, structure, function, and bioinformatics, 2006-06, Vol.63 (4), p.967-975

2006

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Crystallization study of model tetrahedral semiconductors

Journal of physics. Condensed matter, 2002-07, Vol.14 (26), p.6627-6638, Article 303

2002

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Self-vacancies in gallium arsenide : An ab initio calculation

Physical review. B, Condensed matter and materials physics, 2005-03, Vol.71 (12), p.125207.1-125207.12, Article 125207

2005

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Randomly connected cellular automata: a search for critical connectivities

Europhysics letters, 1996-03, Vol.33 (7), p.509-514

Mousseau, N

1996

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Sampling the diffusion paths of a neutral vacancy in silicon with quantum mechanical calculations

Physical review. B, Condensed matter and materials physics, 2004-11, Vol.70 (20), p.205202.1-205202.9, Article 205202

2004

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Complex folding pathways in a simple β-hairpin

Proteins, structure, function, and bioinformatics, 2004-08, Vol.56 (3), p.464-474

2004

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Structural and thermodynamical properties of early human amylin oligomers using replica exchange molecular dynamics: mutation effect of three key residues F15, H18 and F23

Exploring potential energy surfaces to reach saddle points above convex regions

Strain-driven diffusion process during silicon oxidation investigated by coupling density functional theory and activation relaxation technique

Energy landscape of small clusters of self-interstitial dumbbells in iron

Investigating the kinetics of the formation of a C Cottrell atmosphere around a screw dislocation in bcc iron: a mixed-lattice atomistic kinetic Monte-Carlo analysis

Interaction between interstitial carbon atoms and a ½ 1 1 1 self-interstitial atoms loop in an iron matrix: a combined DFT, off lattice KMC and MD study

Event-Based Relaxation of Continuous Disordered Systems

Structural and thermodynamical properties of early human amylin oligomers using replica exchange molecular dynamics: mutation effect of three key residues F15, H18 and F23Electronic supplementary information (ESI) available. See DOI: 10.1039/c7cp06463b

Ab initio study of the diffusion mechanisms of gallium in a silicon matrix

Holographic multiscale method used with non-biased atomistic forcefields for simulation of large transformations in protein

Chemical bonding effects on the brittle-to-ductile transition in metallic glasses

An atomic-level perspective of shear band formation and interaction in monolithic metallic glasses

pARTn: A plugin implementation of the Activation Relaxation Technique nouveau that takes over the FIRE minimisation algorithm

Sampling small-scale and large-scale conformational changes in proteins and molecular complexes

Synchronization by Disorder in Coupled Systems

Ab initio characterization of arsenic vacancy diffusion pathways in GaAs with SIEST-A-RT

Matrix proteinase inhibition by AE-941, a multifunctional antiangiogenic compound

Exploring the Early Steps of Amyloid Peptide Aggregation by Computers

Dependence of the vibrational spectra of amorphous silicon on the defect concentration and ring distribution

ARTIST: An activated method in internal coordinate space for sampling protein energy landscapes

Crystallization study of model tetrahedral semiconductors

Self-vacancies in gallium arsenide : An ab initio calculation

Randomly connected cellular automata: a search for critical connectivities

Sampling the diffusion paths of a neutral vacancy in silicon with quantum mechanical calculations

Complex folding pathways in a simple β-hairpin

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