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Visualization of Biomolecular Structures: State of the Art Revisited

Computer graphics forum, 2017-12, Vol.36 (8), p.178-204

2017

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A brief history of visualizing membrane systems in molecular dynamics simulations

Frontiers in bioinformatics, 2023-05, Vol.3, p.1149744-1149744

2023

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Visual Analysis of Biomolecular Cavities: State of the Art

Computer graphics forum, 2016-06, Vol.35 (3), p.527-551

2016

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Molecular modelling as the spark for active learning approaches for interdisciplinary biology teaching

Interface focus, 2019-06, Vol.9 (3), p.20180065-20180065

2019

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TBP at the Water−Oil Interface: The Effect of TBP Concentration and Water Acidity Investigated by Molecular Dynamics Simulations

The journal of physical chemistry. B, 2001-11, Vol.105 (45), p.11131-11141

2001

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Innovative interactive flexible docking method for multi-scale reconstruction elucidates dystrophin molecular assembly

Faraday discussions, 2014-01, Vol.169, p.45-62

2014

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44 Predicting and exploring complex nucleic acids architectures through a coarse-grained model

Journal of biomolecular structure & dynamics, 2015-05, Vol.33 (sup1), p.30-31

2015

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Three-dimensional representations of complex carbohydrates and polysaccharides--SweetUnityMol: a video game-based computer graphic software

Glycobiology (Oxford), 2015-05, Vol.25 (5), p.483-491

2015

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M3+ Lanthanide Cation Solvation by Acetonitrile: The Role of Cation Size, Counterions, and Polarization Effects Investigated by Molecular Dynamics and Quantum Mechanical Simulations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2000-08, Vol.104 (32), p.7659-7671

2000

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Lanthanide cation binding to a phosphoryl-calix [4] arene : the importance of solvent and counterions investigated by molecular dynamics and quantum mechanical simulations

PCCP. Physical chemistry chemical physics (Print), 2001-01, Vol.3 (7), p.1317-1325

2001

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The chloroform / TBP / aqueous nitric acid interfacial system: a molecular dynamics investigation

Journal of molecular liquids, 2001-02, Vol.90 (1), p.1-9

2001

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Theoretical Studies on Lanthanide Cation Extraction by Picolinamides: Ligand-Cation Interactions and Interfacial Behavior

Solvent extraction and ion exchange, 2003-01, Vol.21 (2), p.199-220

2003

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Calix[4]arenes as Selective Extracting Agents. An NMR Dynamic and Conformational Investigation of the Lanthanide(III) and Thorium(IV) Complexes

Inorganic chemistry, 2000-05, Vol.39 (10), p.2033-2041

2000

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Interaction of trivalent lanthanide cations with phosphoryl derivatives, amide, anisole, pyridine and triazine ligands: a quantum mechanics study

Journal of alloys and compounds, 2000, Vol.303, p.104-111

2000

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GPU-powered tools boost molecular visualization

Briefings in bioinformatics, 2011-11, Vol.12 (6), p.689-701

2011

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Molecular Dynamics Study of the Uranyl Extraction by Tri-n-butylphosphate (TBP): Demixing of Water/“Oil”/TBP Solutions with a Comparison of Supercritical CO2 and Chloroform

The journal of physical chemistry. B, 2002-01, Vol.106 (2), p.434-441

2002

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Dependence of NMR isotropic shift averages and nuclear shielding tensors on the internal rotation of the functional group X about the C-X bond in seven simple vinylic derivatives H2C=CH-X

Molecular physics, 2000-03, Vol.98 (6), p.329-342

2000

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Conformational sampling and dynamics of membrane proteins from 10-nanosecond computer simulations

Proteins, structure, function, and bioinformatics, 2004-12, Vol.57 (4), p.783-791

2004

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OmpT: Molecular Dynamics Simulations of an Outer Membrane Enzyme

Biophysical journal, 2004-11, Vol.87 (5), p.2942-2953

2004

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Innovative interactive flexible docking method for multi-scale reconstruction elucidates dystrophin molecular assemblyElectronic supplementary information (ESI) available: Figure representing Attract docking starting points and table for the SAVES structural analysis. See DOI: 10.1039/c3fd00134b

2014-10

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Complexation of M3+ Lanthanide Cations by Calix[4]arene-CMPO Ligands: A Molecular Dynamics Study in Methanol Solution and at a Water/Chloroform Interface

Supramolecular chemistry, 2000-09, Vol.12 (1), p.27-51

2000

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A Molecular Dynamics Investigation of Mono and Dimeric States of the Outer Membrane Enzyme OMPLA

Journal of molecular biology, 2003-08, Vol.331 (1), p.177-189

2003

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Extending the Structure of an ABC Transporter to Atomic Resolution: Modeling and Simulation Studies of MsbA

Biochemistry (Easton), 2003-04, Vol.42 (13), p.3666-3673

2003

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Membrane protein structure quality in molecular dynamics simulation

Journal of molecular graphics & modelling, 2005-10, Vol.24 (2), p.157-165

2005

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Barrels & corks in a computer - modelling bacterial iron transport systems

Biochemical Society transactions, 2002-02, Vol.30 (1), p.A44-A44

2002

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Visualization of Biomolecular Structures: State of the Art Revisited

A brief history of visualizing membrane systems in molecular dynamics simulations

Visual Analysis of Biomolecular Cavities: State of the Art

Molecular modelling as the spark for active learning approaches for interdisciplinary biology teaching

TBP at the Water−Oil Interface: The Effect of TBP Concentration and Water Acidity Investigated by Molecular Dynamics Simulations

Innovative interactive flexible docking method for multi-scale reconstruction elucidates dystrophin molecular assembly

44 Predicting and exploring complex nucleic acids architectures through a coarse-grained model

Three-dimensional representations of complex carbohydrates and polysaccharides--SweetUnityMol: a video game-based computer graphic software

M3+ Lanthanide Cation Solvation by Acetonitrile: The Role of Cation Size, Counterions, and Polarization Effects Investigated by Molecular Dynamics and Quantum Mechanical Simulations

Lanthanide cation binding to a phosphoryl-calix [4] arene : the importance of solvent and counterions investigated by molecular dynamics and quantum mechanical simulations

The chloroform / TBP / aqueous nitric acid interfacial system: a molecular dynamics investigation

Theoretical Studies on Lanthanide Cation Extraction by Picolinamides: Ligand-Cation Interactions and Interfacial Behavior

Calix[4]arenes as Selective Extracting Agents. An NMR Dynamic and Conformational Investigation of the Lanthanide(III) and Thorium(IV) Complexes

Interaction of trivalent lanthanide cations with phosphoryl derivatives, amide, anisole, pyridine and triazine ligands: a quantum mechanics study

GPU-powered tools boost molecular visualization

Molecular Dynamics Study of the Uranyl Extraction by Tri-n-butylphosphate (TBP): Demixing of Water/“Oil”/TBP Solutions with a Comparison of Supercritical CO2 and Chloroform

Dependence of NMR isotropic shift averages and nuclear shielding tensors on the internal rotation of the functional group X about the C-X bond in seven simple vinylic derivatives H2C=CH-X

Conformational sampling and dynamics of membrane proteins from 10-nanosecond computer simulations

OmpT: Molecular Dynamics Simulations of an Outer Membrane Enzyme

Innovative interactive flexible docking method for multi-scale reconstruction elucidates dystrophin molecular assemblyElectronic supplementary information (ESI) available: Figure representing Attract docking starting points and table for the SAVES structural analysis. See DOI: 10.1039/c3fd00134b

Complexation of M3+ Lanthanide Cations by Calix[4]arene-CMPO Ligands: A Molecular Dynamics Study in Methanol Solution and at a Water/Chloroform Interface

A Molecular Dynamics Investigation of Mono and Dimeric States of the Outer Membrane Enzyme OMPLA

Extending the Structure of an ABC Transporter to Atomic Resolution: Modeling and Simulation Studies of MsbA

Membrane protein structure quality in molecular dynamics simulation

Barrels & corks in a computer - modelling bacterial iron transport systems

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