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Optimization of Slipids Force Field Parameters Describing Headgroups of Phospholipids

The journal of physical chemistry. B, 2020-10, Vol.124 (40), p.8784-8793

2020

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Semiconducting piezoelectric heterostructures for piezo- and piezophotocatalysis

Nano energy, 2022-06, Vol.96, p.107141, Article 107141

2022

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Modelling of interactions between Aβ(25-35) peptide and phospholipid bilayers: effects of cholesterol and lipid saturation

RSC advances, 2020-01, Vol.1 (7), p.392-3915

2020

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Cholesterol in phospholipid bilayers: positions and orientations inside membranes with different unsaturation degrees

Soft matter, 2019, Vol.15 (1), p.78-93

2019

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Ab Initio Derived Classical Force Field for Molecular Dynamics Simulations of ZnO Surfaces in Biological Environment

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-06, Vol.127 (25), p.5446-5457

2023

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Development of a bottom‐up coarse‐grained model for interactions of lipids with TiO2 nanoparticles

Journal of computational chemistry, 2024-06, Vol.45 (16), p.1364-1379

2024

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Development of a bottom‐up coarse‐grained model for interactions of lipids with TiO 2 nanoparticles

Journal of computational chemistry, 2024-06, Vol.45 (16), p.1364-1379

2024

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Biomolecular Adsorption on Nanomaterials: Combining Molecular Simulations with Machine Learning

Journal of chemical information and modeling, 2024-05, Vol.64 (9), p.3799-3811

2024

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Derivation and Systematic Validation of a Refined All-Atom Force Field for Phosphatidylcholine Lipids

The journal of physical chemistry. B, 2012-03, Vol.116 (10), p.3164-3179

2012

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Coarse-Grained Modeling Using Neural Networks Trained on Structural Data

Journal of chemical theory and computation, 2023-10, Vol.19 (19), p.6704-6717

2023

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An Extension and Further Validation of an All-Atomistic Force Field for Biological Membranes

Journal of chemical theory and computation, 2012-08, Vol.8 (8), p.2938-2948

2012

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Force Field Development for Lipid Membrane Simulations

Biochimica et biophysica acta, 2016-10, Vol.1858 (10), p.2483-2497

2016

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Water structure, dynamics and reactivity on a TiO2-nanoparticle surface: new insights from ab initio molecular dynamics

Nanoscale, 2022-11, Vol.14 (44), p.16536-16547

2022

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Atomistic Molecular Dynamics Simulations of Lipids Near TiO2 Nanosurfaces

The journal of physical chemistry. B, 2021-07, Vol.125 (29), p.8048-8059

2021

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An advanced coarse-grained nucleosome core particle model for computer simulations of nucleosome-nucleosome interactions under varying ionic conditions

PloS one, 2013-02, Vol.8 (2), p.e54228-e54228

2013

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Diffusion and reaction pathways of water near fully hydrated TiO2 surfaces from ab initio molecular dynamics

The Journal of chemical physics, 2017-07, Vol.147 (2), p.024704-024704

2017

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Extension of the Slipids Force Field to Polyunsaturated Lipids

The journal of physical chemistry. B, 2016-12, Vol.120 (50), p.12826-12842

2016

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Molecular Dynamics Simulations of Adsorption of Amino Acid Side Chain Analogues and a Titanium Binding Peptide on the TiO2 (100) Surface

Journal of physical chemistry. C, 2015-08, Vol.119 (32), p.18126-18139

2015

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Another Piece of the Membrane Puzzle: Extending Slipids Further

Journal of chemical theory and computation, 2013-01, Vol.9 (1), p.774-784

2013

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Modeling DNA Flexibility: Comparison of Force Fields from Atomistic to Multiscale Levels

The journal of physical chemistry. B, 2020-01, Vol.124 (1), p.38-49

2020

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Effect of lipid saturation on amyloid-beta peptide partitioning and aggregation in neuronal membranes: molecular dynamics simulations

European biophysics journal, 2019-12, Vol.48 (8), p.813-824

2019

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To the fast calculation of the solvation free energy. Combining expanded ensembles with L2MC

Journal of computational chemistry, 2021-04, Vol.42 (11), p.787-792

2021

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Multiscale modeling reveals the ion-mediated phase separation of nucleosome core particles

Biophysical journal, 2024-06, Vol.123 (11), p.1414-1434

2024

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Atomistic Perspective on Biomolecular Adsorption on Functionalized Carbon Nanomaterials under Ambient Conditions

The journal of physical chemistry. B, 2021-01, Vol.125 (1), p.416-430

2021

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Molecular Dynamics Simulations of Furfural and 5‑Hydroxymethylfurfural at Ambient and Hydrothermal Conditions

The journal of physical chemistry. B, 2018-09, Vol.122 (35), p.8416-8428

2018

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Optimization of Slipids Force Field Parameters Describing Headgroups of Phospholipids

Semiconducting piezoelectric heterostructures for piezo- and piezophotocatalysis

Modelling of interactions between Aβ(25-35) peptide and phospholipid bilayers: effects of cholesterol and lipid saturation

Cholesterol in phospholipid bilayers: positions and orientations inside membranes with different unsaturation degrees

Ab Initio Derived Classical Force Field for Molecular Dynamics Simulations of ZnO Surfaces in Biological Environment

Development of a bottom‐up coarse‐grained model for interactions of lipids with TiO2 nanoparticles

Development of a bottom‐up coarse‐grained model for interactions of lipids with TiO 2 nanoparticles

Biomolecular Adsorption on Nanomaterials: Combining Molecular Simulations with Machine Learning

Derivation and Systematic Validation of a Refined All-Atom Force Field for Phosphatidylcholine Lipids

Coarse-Grained Modeling Using Neural Networks Trained on Structural Data

An Extension and Further Validation of an All-Atomistic Force Field for Biological Membranes

Force Field Development for Lipid Membrane Simulations

Water structure, dynamics and reactivity on a TiO2-nanoparticle surface: new insights from ab initio molecular dynamics

Atomistic Molecular Dynamics Simulations of Lipids Near TiO2 Nanosurfaces

An advanced coarse-grained nucleosome core particle model for computer simulations of nucleosome-nucleosome interactions under varying ionic conditions

Diffusion and reaction pathways of water near fully hydrated TiO2 surfaces from ab initio molecular dynamics

Extension of the Slipids Force Field to Polyunsaturated Lipids

Molecular Dynamics Simulations of Adsorption of Amino Acid Side Chain Analogues and a Titanium Binding Peptide on the TiO2 (100) Surface

Another Piece of the Membrane Puzzle: Extending Slipids Further

Modeling DNA Flexibility: Comparison of Force Fields from Atomistic to Multiscale Levels

Effect of lipid saturation on amyloid-beta peptide partitioning and aggregation in neuronal membranes: molecular dynamics simulations

To the fast calculation of the solvation free energy. Combining expanded ensembles with L2MC

Multiscale modeling reveals the ion-mediated phase separation of nucleosome core particles

Atomistic Perspective on Biomolecular Adsorption on Functionalized Carbon Nanomaterials under Ambient Conditions

Molecular Dynamics Simulations of Furfural and 5‑Hydroxymethylfurfural at Ambient and Hydrothermal Conditions

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