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Kinetics of protein–ligand unbinding: Predicting pathways, rates, and rate-limiting steps

Proceedings of the National Academy of Sciences - PNAS, 2015-02, Vol.112 (5), p.E386-E391

2015

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Time-independent free energies from metadynamics via mean force integration

The Journal of chemical physics, 2019-10, Vol.151 (16), p.164115-164115

2019

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Molecular-dynamics simulations of urea nucleation from aqueous solution

Proceedings of the National Academy of Sciences - PNAS, 2015-01, Vol.112 (1), p.E6-E14

2015

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Into the Dynamics of a Supramolecular Polymer at Submolecular Resolution

Nature communications, 2017-07, Vol.8 (1), p.147-11, Article 147

2017

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Multiple pathways in NaCl homogeneous crystal nucleation

Faraday discussions, 2022-07, Vol.235, p.56-8

2022

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CO2 packing polymorphism under pressure: Mechanism and thermodynamics of the I-III polymorphic transition

The Journal of chemical physics, 2017-09, Vol.147 (11), p.114502-114502

2017

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Uncovering Molecular Details of Urea Crystal Growth in the Presence of Additives

Journal of the American Chemical Society, 2012-10, Vol.134 (41), p.17221-17233

2012

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Controlling and Predicting Crystal Shapes: The Case of Urea

Angewandte Chemie International Edition, 2013-12, Vol.52 (50), p.13369-13372

International ed. in English, 2013

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Overcoming time scale and finite size limitations to compute nucleation rates from small scale well tempered metadynamics simulations

The Journal of chemical physics, 2016-12, Vol.145 (21), p.211925-211925

2016

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Building maps in collective variable space

The Journal of chemical physics, 2018-09, Vol.149 (10), p.104104-104104

2018

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Electrochemistry, ion adsorption and dynamics in the double layer: a study of NaCl(aq) on graphite

Chemical science (Cambridge), 2021-08, Vol.12 (33), p.11166-1118

2021

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Constant chemical potential–quantum mechanical–molecular dynamics simulations of the graphene–electrolyte double layer

The Journal of chemical physics, 2023-04, Vol.158 (13), p.134714-134714

2023

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Analyzing and Driving Cluster Formation in Atomistic Simulations

Journal of chemical theory and computation, 2017-03, Vol.13 (3), p.1317-1327

2017

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Communication: Role of explicit water models in the helix folding/unfolding processes

The Journal of chemical physics, 2016-09, Vol.145 (12), p.121101-121101

2016

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Determination of Energies and Sites of Binding of PFOA and PFOS to Human Serum Albumin

The journal of physical chemistry. B, 2010-11, Vol.114 (46), p.14860-14874

2010

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Urea homogeneous nucleation mechanism is solvent dependent

Faraday discussions, 2015-01, Vol.179, p.291-37

2015

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Diffusion and Aggregation of Sodium Fluorescein in Aqueous Solutions

The journal of physical chemistry. B, 2011-11, Vol.115 (44), p.12896-12904

2011

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Metadynamics studies of crystal nucleation

IUCrJ, 2015-03, Vol.2 (Pt 2), p.256-266

2015

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Molecular Level Understanding of the Free Energy Landscape in Early Stages of Metal–Organic Framework Nucleation

Journal of the American Chemical Society, 2019-04, Vol.141 (14), p.6073-6081

2019

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Estimating Free-Energy Surfaces and Their Convergence from Multiple, Independent Static and History-Dependent Biased Molecular-Dynamics Simulations with Mean Force Integration

Journal of chemical theory and computation, 2024-07, Vol.20 (13), p.5418-5427

2024

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Heterogeneous Crystallization of the Phase Change Material GeTe via Atomistic Simulations

Journal of physical chemistry. C, 2015-03, Vol.119 (11), p.6428-6434

2015

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1,3,5‐Tris(4‐bromophenyl)benzene prenucleation clusters from metadynamics

Acta crystallographica. Section C, Crystal structure communications, 2014-02, Vol.70 (2), p.132-136

2014

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Molecular modeling of Protein A affinity chromatography

Journal of Chromatography A, 2009-12, Vol.1216 (50), p.8678-8686

2009

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Assessing the Reliability of the Dynamics Reconstructed from Metadynamics

Journal of chemical theory and computation, 2014-04, Vol.10 (4), p.1420-1425

2014

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DeepIce: A Deep Neural Network Approach To Identify Ice and Water Molecules

Journal of chemical information and modeling, 2019-05, Vol.59 (5), p.2141-2149

2019

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Kinetics of protein–ligand unbinding: Predicting pathways, rates, and rate-limiting steps

Time-independent free energies from metadynamics via mean force integration

Molecular-dynamics simulations of urea nucleation from aqueous solution

Into the Dynamics of a Supramolecular Polymer at Submolecular Resolution

Multiple pathways in NaCl homogeneous crystal nucleation

CO2 packing polymorphism under pressure: Mechanism and thermodynamics of the I-III polymorphic transition

Uncovering Molecular Details of Urea Crystal Growth in the Presence of Additives

Controlling and Predicting Crystal Shapes: The Case of Urea

Overcoming time scale and finite size limitations to compute nucleation rates from small scale well tempered metadynamics simulations

Building maps in collective variable space

Electrochemistry, ion adsorption and dynamics in the double layer: a study of NaCl(aq) on graphite

Constant chemical potential–quantum mechanical–molecular dynamics simulations of the graphene–electrolyte double layer

Analyzing and Driving Cluster Formation in Atomistic Simulations

Communication: Role of explicit water models in the helix folding/unfolding processes

Determination of Energies and Sites of Binding of PFOA and PFOS to Human Serum Albumin

Urea homogeneous nucleation mechanism is solvent dependent

Diffusion and Aggregation of Sodium Fluorescein in Aqueous Solutions

Metadynamics studies of crystal nucleation

Molecular Level Understanding of the Free Energy Landscape in Early Stages of Metal–Organic Framework Nucleation

Estimating Free-Energy Surfaces and Their Convergence from Multiple, Independent Static and History-Dependent Biased Molecular-Dynamics Simulations with Mean Force Integration

Heterogeneous Crystallization of the Phase Change Material GeTe via Atomistic Simulations

1,3,5‐Tris(4‐bromophenyl)benzene prenucleation clusters from metadynamics

Molecular modeling of Protein A affinity chromatography

Assessing the Reliability of the Dynamics Reconstructed from Metadynamics

DeepIce: A Deep Neural Network Approach To Identify Ice and Water Molecules

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