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Understanding Cryptic Pocket Formation in Protein Targets by Enhanced Sampling Simulations

Journal of the American Chemical Society, 2016-11, Vol.138 (43), p.14257-14263

2016

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Small molecules that inhibit TNF signalling by stabilising an asymmetric form of the trimer

Nature communications, 2019-12, Vol.10 (1), p.5795-12, Article 5795

2019

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Combining Machine Learning and Enhanced Sampling Techniques for Efficient and Accurate Calculation of Absolute Binding Free Energies

Journal of chemical theory and computation, 2020-07, Vol.16 (7), p.4641-4654

2020

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Allosteric mechanism of action of the therapeutic anti-IgE antibody omalizumab

The Journal of biological chemistry, 2017-06, Vol.292 (24), p.9975-9987

2017

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Small Molecule Targeting of Protein-Protein Interactions through Allosteric Modulation of Dynamics

Molecules, 2015-09, Vol.20 (9), p.16435-16445

2015

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Exploring Transition Pathway and Free-Energy Profile of Large-Scale Protein Conformational Change by Combining Normal Mode Analysis and Umbrella Sampling Molecular Dynamics

The journal of physical chemistry. B, 2014-01, Vol.118 (1), p.134-143

2014

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A new view of the bacterial cytosol environment

PLoS computational biology, 2011-06, Vol.7 (6), p.e1002066-e1002066

2011

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Deconstructing allostery by computational assessment of the binding determinants of allosteric PTP1B modulators

Communications chemistry, 2023-06, Vol.6 (1), p.125-9, Article 125

2023

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Benchmarking Active Learning Protocols for Ligand-Binding Affinity Prediction

Journal of chemical information and modeling, 2024-03, Vol.64 (6), p.1955-1965

2024

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Force fields and scoring functions for carbohydrate simulation

Carbohydrate research, 2015-01, Vol.401, p.73-81

2015

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Exploration of Protein Conformational Change with PELE and Meta-Dynamics

Journal of chemical theory and computation, 2012-03, Vol.8 (3), p.959-965

2012

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Membrane Interactions of α‑Synuclein Revealed by Multiscale Molecular Dynamics Simulations, Markov State Models, and NMR

The journal of physical chemistry. B, 2021-03, Vol.125 (11), p.2929-2941

2021

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Thermodynamics calculation of protein-ligand interactions by QM/MM polarizable charge parameters

Journal of biomolecular structure & dynamics, 2016-01, Vol.34 (1), p.163-176

2016

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Human immunoglobulin E flexes between acutely bent and extended conformations

Nature structural & molecular biology, 2014-04, Vol.21 (4), p.397-404

2014

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Computational Exploration of Conformational Transitions in Protein Drug Targets

Methods in molecular biology (Clifton, N.J.), 2018-01, Vol.1762, p.339

2018

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Mapping Central α‑Helix Linker Mediated Conformational Transition Pathway of Calmodulin via Simple Computational Approach

The journal of physical chemistry. B, 2014-08, Vol.118 (32), p.9677-9685

2014

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Assessment of Nonequilibrium Free Energy Methods

The journal of physical chemistry. B, 2009-04, Vol.113 (16), p.5508-5519

2009

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Protein−Ligand Binding Affinity by Nonequilibrium Free Energy Methods

The journal of physical chemistry. B, 2008-11, Vol.112 (47), p.14985-14992

2008

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A New View of the Bacterial Cytosol Environment: e1002066

PLoS computational biology, 2011-06, Vol.7 (6)

2011

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A Suite of Tutorials for the BioSimSpace Framework for Interoperable Biomolecular Simulation [Article v1.0]

Living Journal of Computational Molecular Science, 2023, Vol.5 (1)

2023

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The Effect of Low‐Dose Colchicine on the Phenotype and Function of Neutrophils and Monocytes in Patients with Chronic Coronary Artery Disease: A Double‐Blind Randomized Placebo‐Controlled Cross‐Over Study

Clinical pharmacology and therapeutics, 2024-08

2024

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Association Between Clonal Hematopoiesis Driver Mutations, Immune Cell Function, and the Vasculometabolic Complications of Obesity

Journal of the American Heart Association, 2024-01, Vol.13 (2), p.e031665-e031665

2024

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Sex-specific Association Between Adipose Tissue Inflammation and Vascular and Metabolic Complications of Obesity

The journal of clinical endocrinology and metabolism, 2023-09, Vol.108 (10), p.2537-2549

2023

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Activation of naïve CD4 + T cells re-tunes STAT1 signaling to deliver unique cytokine responses in memory CD4 + T cells

Nature immunology, 2019-04, Vol.20 (4), p.458-470

2019

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Peripheral blood mononuclear cell hyperresponsiveness in patients with premature myocardial infarction without traditional risk factors

iScience, 2023-07, Vol.26 (7), p.107183, Article 107183

2023

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Understanding Cryptic Pocket Formation in Protein Targets by Enhanced Sampling Simulations

Small molecules that inhibit TNF signalling by stabilising an asymmetric form of the trimer

Combining Machine Learning and Enhanced Sampling Techniques for Efficient and Accurate Calculation of Absolute Binding Free Energies

Allosteric mechanism of action of the therapeutic anti-IgE antibody omalizumab

Small Molecule Targeting of Protein-Protein Interactions through Allosteric Modulation of Dynamics

Exploring Transition Pathway and Free-Energy Profile of Large-Scale Protein Conformational Change by Combining Normal Mode Analysis and Umbrella Sampling Molecular Dynamics

A new view of the bacterial cytosol environment

Deconstructing allostery by computational assessment of the binding determinants of allosteric PTP1B modulators

Benchmarking Active Learning Protocols for Ligand-Binding Affinity Prediction

Force fields and scoring functions for carbohydrate simulation

Exploration of Protein Conformational Change with PELE and Meta-Dynamics

Membrane Interactions of α‑Synuclein Revealed by Multiscale Molecular Dynamics Simulations, Markov State Models, and NMR

Thermodynamics calculation of protein-ligand interactions by QM/MM polarizable charge parameters

Human immunoglobulin E flexes between acutely bent and extended conformations

Computational Exploration of Conformational Transitions in Protein Drug Targets

Mapping Central α‑Helix Linker Mediated Conformational Transition Pathway of Calmodulin via Simple Computational Approach

Assessment of Nonequilibrium Free Energy Methods

Protein−Ligand Binding Affinity by Nonequilibrium Free Energy Methods

A New View of the Bacterial Cytosol Environment: e1002066

A Suite of Tutorials for the BioSimSpace Framework for Interoperable Biomolecular Simulation [Article v1.0]

The Effect of Low‐Dose Colchicine on the Phenotype and Function of Neutrophils and Monocytes in Patients with Chronic Coronary Artery Disease: A Double‐Blind Randomized Placebo‐Controlled Cross‐Over Study

Association Between Clonal Hematopoiesis Driver Mutations, Immune Cell Function, and the Vasculometabolic Complications of Obesity

Sex-specific Association Between Adipose Tissue Inflammation and Vascular and Metabolic Complications of Obesity

Activation of naïve CD4 + T cells re-tunes STAT1 signaling to deliver unique cytokine responses in memory CD4 + T cells

Peripheral blood mononuclear cell hyperresponsiveness in patients with premature myocardial infarction without traditional risk factors

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