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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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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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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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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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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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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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Molecular Dynamics Simulations of Dimethyl Sulfoxide and Dimethyl Sulfoxide−Water Mixture

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2001-03, Vol.105 (10), p.1702-1710

2001

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MagiC: Software Package for Multiscale Modeling

Journal of chemical theory and computation, 2013-03, Vol.9 (3), p.1512-1520

2013

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A Bottom-Up Coarse-Grained Model for Nucleosome–Nucleosome Interactions with Explicit Ions

Journal of chemical theory and computation, 2022-06, Vol.18 (6), p.3948-3960

2022

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First principles characterisation of bio-nano interface

Physical chemistry chemical physics : PCCP, 2021-06, Vol.23 (24), p.13473-13482

2021

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Quantum chemical and molecular dynamics modelling of hydroxylated polybrominated diphenyl ethers

Physical chemistry chemical physics : PCCP, 2017, Vol.19 (41), p.28263-28274

2017

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Effective solvent mediated potentials of Na+ and Cl− ions in aqueous solution: temperature dependence

Physical chemistry chemical physics : PCCP, 2011-01, Vol.13 (13), p.5722-5727

2011

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Systematic hierarchical coarse-graining with the inverse Monte Carlo method

The Journal of chemical physics, 2015-12, Vol.143 (24), p.243120-243120

2015

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Computing Curvature Sensitivity of Biomolecules in Membranes by Simulated Buckling

Journal of chemical theory and computation, 2018-03, Vol.14 (3), p.1643-1655

2018

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Molecular Dynamics Studies of Liposomes as Carriers for Photosensitizing Drugs: Development, Validation, and Simulations with a Coarse-Grained Model

Journal of chemical theory and computation, 2014-01, Vol.10 (1), p.5-13

2014

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Implicit inclusion of atomic polarization in modeling of partitioning between water and lipid bilayers

Physical chemistry chemical physics : PCCP, 2013-04, Vol.15 (13), p.4677-4686

2013

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Solvation Structure of Hydroxyl Radical by Car−Parrinello Molecular Dynamics

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2005-01, Vol.109 (2), p.378-386

2005

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Determination of solvation free energies by adaptive expanded ensemble molecular dynamics

The Journal of chemical physics, 2004-02, Vol.120 (8), p.3770-3776

2004

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Phase equilibrium, dynamics and rheology of phospholipid-ethanol mixtures: a combined molecular dynamics, NMR and viscometry study

Physical chemistry chemical physics : PCCP, 2023-06, Vol.25 (23), p.1595-15915

2023

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Simulations of one- and two-electron systems by Bead-Fourier path integral molecular dynamics

The Journal of chemical physics, 2005-07, Vol.123 (3), p.034105-034105-10

2005

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Centroid molecular dynamics: Comparison with exact results for model systems

The Journal of chemical physics, 2010-11, Vol.133 (19), p.194103-194103-14

2010

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Molecular dynamics simulations of water clusters with ions at atmospheric conditions

The Journal of chemical physics, 2002-05, Vol.116 (18), p.7879-7892

2002

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McMillan–Mayer theory for solvent effects in inhomogeneous systems: Calculation of interaction pressure in aqueous electrical double layers

The Journal of chemical physics, 2001-06, Vol.114 (21), p.9565-9577

2001

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Computer modeling of melting of ionized ice microcrystals

The Journal of chemical physics, 2003-11, Vol.119 (19), p.10237-10246

2003

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Free energy calculations for Lennard-Jones systems and water using the expanded ensemble method A Monte Carlo and molecular dynamics simulation study

Molecular physics, 1994-06, Vol.82 (3), p.455-471

1994

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

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

Another Piece of the Membrane Puzzle: Extending Slipids Further

Exploring the Free Energy Landscape of Solutes Embedded in Lipid Bilayers

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

Coarse-Grained Modeling Using Neural Networks Trained on Structural Data

Molecular Dynamics Simulations of Dimethyl Sulfoxide and Dimethyl Sulfoxide−Water Mixture

MagiC: Software Package for Multiscale Modeling

A Bottom-Up Coarse-Grained Model for Nucleosome–Nucleosome Interactions with Explicit Ions

First principles characterisation of bio-nano interface

Quantum chemical and molecular dynamics modelling of hydroxylated polybrominated diphenyl ethers

Effective solvent mediated potentials of Na+ and Cl− ions in aqueous solution: temperature dependence

Systematic hierarchical coarse-graining with the inverse Monte Carlo method

Computing Curvature Sensitivity of Biomolecules in Membranes by Simulated Buckling

Molecular Dynamics Studies of Liposomes as Carriers for Photosensitizing Drugs: Development, Validation, and Simulations with a Coarse-Grained Model

Implicit inclusion of atomic polarization in modeling of partitioning between water and lipid bilayers

Solvation Structure of Hydroxyl Radical by Car−Parrinello Molecular Dynamics

Determination of solvation free energies by adaptive expanded ensemble molecular dynamics

Phase equilibrium, dynamics and rheology of phospholipid-ethanol mixtures: a combined molecular dynamics, NMR and viscometry study

Simulations of one- and two-electron systems by Bead-Fourier path integral molecular dynamics

Centroid molecular dynamics: Comparison with exact results for model systems

Molecular dynamics simulations of water clusters with ions at atmospheric conditions

McMillan–Mayer theory for solvent effects in inhomogeneous systems: Calculation of interaction pressure in aqueous electrical double layers

Computer modeling of melting of ionized ice microcrystals

Free energy calculations for Lennard-Jones systems and water using the expanded ensemble method A Monte Carlo and molecular dynamics simulation study

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