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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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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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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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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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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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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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A multiscale analysis of DNA phase separation: from atomistic to mesoscale level

Nucleic acids research, 2019-06, Vol.47 (11), p.5550

2019

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Exploring the Free Energy Landscape of Solutes Embedded in Lipid Bilayers

The journal of physical chemistry letters, 2013-06, Vol.4 (11), p.1781-1787

2013

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Biomolecular Adsorprion at ZnS Nanomaterials: A Molecular Dynamics Simulation Study of the Adsorption Preferences, Effects of the Surface Curvature and Coating

Nanomaterials (Basel, Switzerland), 2023-08, Vol.13 (15), p.2239

2023

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Implicit solvent systematic coarse-graining of dioleoylphosphatidylethanolamine lipids: From the inverted hexagonal to the bilayer structure

PloS one, 2019-04, Vol.14 (4), p.e0214673-e0214673

2019

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New six-site acetonitrile model for simulations of liquid acetonitrile and its aqueous mixtures

Journal of computational chemistry, 2007-09, Vol.28 (12), p.2020-2026

2007

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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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Molecular Dynamics Simulation Study of Glycerol–Water Liquid Mixtures

The journal of physical chemistry. B, 2011-12, Vol.115 (49), p.14572-14581

2011

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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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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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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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Bottom-Up Coarse-Grained Modeling of DNA

Frontiers in molecular biosciences, 2021-03, Vol.8, p.645527-645527

2021

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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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Effect of Local Anesthetic Lidocaine on Electrostatic Properties of a Lipid Bilayer

Biophysical journal, 2008-01, Vol.94 (2), p.525-531

2008

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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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A Coarse-Grained DNA Model Parameterized from Atomistic Simulations by Inverse Monte Carlo

Polymers, 2014, Vol.6 (6), p.1655-1675

2014

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Electrostatic Origin of Salt-Induced Nucleosome Array Compaction

Biophysical journal, 2010-09, Vol.99 (6), p.1896-1905

2010

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Molecular dynamics simulations demonstrate the regulation of DNA-DNA attraction by H4 histone tail acetylations and mutations

Biopolymers, 2014-10, Vol.101 (10), p.1051-1064

2014

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

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

Another Piece of the Membrane Puzzle: Extending Slipids Further

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

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

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

A multiscale analysis of DNA phase separation: from atomistic to mesoscale level

Exploring the Free Energy Landscape of Solutes Embedded in Lipid Bilayers

Biomolecular Adsorprion at ZnS Nanomaterials: A Molecular Dynamics Simulation Study of the Adsorption Preferences, Effects of the Surface Curvature and Coating

Implicit solvent systematic coarse-graining of dioleoylphosphatidylethanolamine lipids: From the inverted hexagonal to the bilayer structure

New six-site acetonitrile model for simulations of liquid acetonitrile and its aqueous mixtures

Optimization of Slipids Force Field Parameters Describing Headgroups of Phospholipids

Molecular Dynamics Simulation Study of Glycerol–Water Liquid Mixtures

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

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

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

Bottom-Up Coarse-Grained Modeling of DNA

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

Effect of Local Anesthetic Lidocaine on Electrostatic Properties of a Lipid Bilayer

Biomolecular Adsorption on Nanomaterials: Combining Molecular Simulations with Machine Learning

A Coarse-Grained DNA Model Parameterized from Atomistic Simulations by Inverse Monte Carlo

Electrostatic Origin of Salt-Induced Nucleosome Array Compaction

Molecular dynamics simulations demonstrate the regulation of DNA-DNA attraction by H4 histone tail acetylations and mutations

Coarse-Grained Modeling Using Neural Networks Trained on Structural Data

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

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