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Automated Topology Builder Version 3.0: Prediction of Solvation Free Enthalpies in Water and Hexane

Journal of chemical theory and computation, 2018-11, Vol.14 (11), p.5834-5845

2018

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An Automated Force Field Topology Builder (ATB) and Repository: Version 1.0

Journal of chemical theory and computation, 2011-12, Vol.7 (12), p.4026-4037

2011

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Real Cost of Speed: The Effect of a Time-Saving Multiple-Time-Stepping Algorithm on the Accuracy of Molecular Dynamics Simulations

Journal of chemical theory and computation, 2017-06, Vol.13 (6), p.2367-2372

2017

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The Molecular Origin of Anisotropic Emission in an Organic Light-Emitting Diode

Nano letters, 2017-10, Vol.17 (10), p.6464-6468

2017

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Elucidating the Spatial Arrangement of Emitter Molecules in Organic Light‐Emitting Diode Films

Angewandte Chemie International Edition, 2017-07, Vol.56 (29), p.8402-8406

International ed. in English, 2017

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Self-cyclisation as a general and efficient platform for peptide and protein macrocyclisation

Communications chemistry, 2023-03, Vol.6 (1), p.48-48, Article 48

2023

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Testing and validation of the Automated Topology Builder (ATB) version 2.0: prediction of hydration free enthalpies

Journal of computer-aided molecular design, 2014-03, Vol.28 (3), p.221-233

2014

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Engineering Transferable Atomic Force Fields: Empirical Optimization of Hydrocarbon Lennard–Jones Interactions by Direct Mapping of Parameter Space

Journal of chemical theory and computation, 2023-07, Vol.19 (13), p.4074-4087

2023

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Understanding the Effect of pH on the Solubility and Aggregation Extent of Humic Acid in Solution by Combining Simulation and the Experiment

Environmental science & technology, 2022-01, Vol.56 (2), p.917-927

2022

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On the Validation of Protein Force Fields Based on Structural Criteria

The journal of physical chemistry. B, 2024-05, Vol.128 (19), p.4602-4620

2024

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Curved or linear? Predicting the 3‐dimensional structure of α‐helical antimicrobial peptides in an amphipathic environment

FEBS letters, 2020-03, Vol.594 (6), p.1062-1080

2020

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Optimization of Empirical Force Fields by Parameter Space Mapping: A Single-Step Perturbation Approach

Journal of chemical theory and computation, 2017-12, Vol.13 (12), p.6201-6212

2017

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PyThinFilm: Automated Molecular Dynamics Simulation Protocols for the Generation of Thin Film Morphologies

Journal of chemical information and modeling, 2023-01, Vol.63 (1), p.2-8

2023

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Predicting the Prevalence of Alternative Warfarin Tautomers in Solution

Journal of chemical theory and computation, 2018-08, Vol.14 (8), p.4405-4415

2018

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OFraMP: a fragment-based tool to facilitate the parametrization of large molecules

Journal of computer-aided molecular design, 2023-08, Vol.37 (8), p.357-371

2023

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Validation and Development of the Force Field Parameters for Drug and Drug-Like Molecules

Biophysical journal, 2015-01, Vol.108 (2), p.158a-158a

2015

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Facilitating the structural characterisation of non-canonical amino acids in biomolecular NMR

Magnetic Resonance : (Göttingen), 2023-02, Vol.4 (1), p.57-72

2023

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Elucidating the Spatial Arrangement of Emitter Molecules in Organic Light‐Emitting Diode Films

Angewandte Chemie, 2017-07, Vol.129 (29), p.8522-8526

2017

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Method To Diversify Cyanine Chromophore Functionality Enables Improved Biomolecule Tracking and Intracellular Imaging

Journal of the American Chemical Society, 2023-07, Vol.145 (27), p.14647-14659

2023

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Automated Topology Builder Version 3.0: Prediction of Solvation Free Enthalpies in Water and Hexane

An Automated Force Field Topology Builder (ATB) and Repository: Version 1.0

Real Cost of Speed: The Effect of a Time-Saving Multiple-Time-Stepping Algorithm on the Accuracy of Molecular Dynamics Simulations

The Molecular Origin of Anisotropic Emission in an Organic Light-Emitting Diode

Elucidating the Spatial Arrangement of Emitter Molecules in Organic Light‐Emitting Diode Films

Self-cyclisation as a general and efficient platform for peptide and protein macrocyclisation

Testing and validation of the Automated Topology Builder (ATB) version 2.0: prediction of hydration free enthalpies

Engineering Transferable Atomic Force Fields: Empirical Optimization of Hydrocarbon Lennard–Jones Interactions by Direct Mapping of Parameter Space

Understanding the Effect of pH on the Solubility and Aggregation Extent of Humic Acid in Solution by Combining Simulation and the Experiment

On the Validation of Protein Force Fields Based on Structural Criteria

Curved or linear? Predicting the 3‐dimensional structure of α‐helical antimicrobial peptides in an amphipathic environment

Optimization of Empirical Force Fields by Parameter Space Mapping: A Single-Step Perturbation Approach

PyThinFilm: Automated Molecular Dynamics Simulation Protocols for the Generation of Thin Film Morphologies

Predicting the Prevalence of Alternative Warfarin Tautomers in Solution

OFraMP: a fragment-based tool to facilitate the parametrization of large molecules

Validation and Development of the Force Field Parameters for Drug and Drug-Like Molecules

Facilitating the structural characterisation of non-canonical amino acids in biomolecular NMR

Elucidating the Spatial Arrangement of Emitter Molecules in Organic Light‐Emitting Diode Films

Method To Diversify Cyanine Chromophore Functionality Enables Improved Biomolecule Tracking and Intracellular Imaging

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