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Number of items: 20.
Article
Altwaijry, NA;
Baron, M;
Wright, DW;
Coveney, PV;
Townsend-Nicholson, A;
(2017)
An Ensemble-Based Protocol for the Computational Prediction of Helix-Helix Interactions in G Protein-Coupled Receptors using Coarse-Grained Molecular Dynamics.
Journal of Chemical Theory and Computation
, 13
(5)
pp. 2254-2270.
10.1021/acs.jctc.6b01246.
(In press).
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Heifetz, A;
James, T;
Southey, M;
Morao, I;
Aldeghi, M;
Sarrat, L;
Fedorov, DG;
... Townsend-Nicholson, A; + view all
(2019)
Characterising GPCR–ligand interactions using a fragment molecular orbital-based approach.
Current Opinion in Structural Biology
, 55
pp. 85-92.
10.1016/j.sbi.2019.03.021.
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Heifetz, A;
James, T;
Southey, M;
Morao, I;
Fedorov, DG;
Bodkin, MJ;
Townsend-Nicholson, A;
(2020)
Analyzing GPCR-Ligand Interactions with the Fragment Molecular Orbital (FMO) Method.
Methods in Molecular Biology
, 2114
pp. 163-175.
10.1007/978-1-0716-0282-9_11.
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Heifetz, A;
Morao, I;
Babu, MM;
James, T;
Southey, MWY;
Fedorov, DG;
Aldeghi, M;
... Townsend-Nicholson, A; + view all
(2020)
Characterising Inter-helical Interactions of G Protein-Coupled Receptors with the Fragment Molecular Orbital Method.
Journal of Chemical Theory and Computation
10.1021/acs.jctc.9b01136.
(In press).
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Heifetz, A;
Sladek, V;
Townsend-Nicholson, A;
Fedorov, DG;
(2020)
Characterizing Protein-Protein Interactions with the Fragment Molecular Orbital Method.
Methods in Molecular Biology
, 2114
pp. 187-205.
10.1007/978-1-0716-0282-9_13.
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Heifetz, A;
Southey, M;
Morao, I;
Townsend-Nicholson, A;
Bodkin, MJ;
(2017)
Computational Methods Used in Hit-to-Lead and Lead Optimization Stages of Structure-Based Drug Discovery.
Methods in Molecular Biology
, 1705
pp. 375-394.
10.1007/978-1-4939-7465-8_19.
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Heifetz, A;
Townsend-Nicholson, A;
(2020)
Characterizing Rhodopsin-Arrestin Interactions with the Fragment Molecular Orbital (FMO) Method.
Methods in Molecular Biology
, 2114
pp. 177-186.
10.1007/978-1-0716-0282-9_12.
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Martin, Reuben L;
Heifetz, Alexander;
Bodkin, Mike J;
Townsend-Nicholson, Andrea;
(2024)
High-Throughput Structure-Based Drug Design (HT-SBDD) Using Drug Docking, Fragment Molecular Orbital Calculations, and Molecular Dynamic Techniques.
Methods in Molecular Biology
, 2716
pp. 293-306.
10.1007/978-1-0716-3449-3_13.
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Monteleone, Stefania;
Fedorov, Dmitri G;
Townsend-Nicholson, Andrea;
Southey, Michelle;
Bodkin, Michael;
Heifetz, Alexander;
(2022)
Hotspot Identification and Drug Design of Protein–Protein Interaction Modulators Using the Fragment Molecular Orbital Method.
Journal of Chemical Information and Modeling
, 62
(16)
pp. 3784-3799.
10.1021/acs.jcim.2c00457.
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Morao, I;
Fedorov, DG;
Robinson, R;
Southey, M;
Townsend-Nicholson, A;
Bodkin, MJ;
Heifetz, A;
(2017)
Rapid and Accurate Assessment of GPCR-Ligand Interactions Using the Fragment Molecular Orbital-Based Density-Functional Tight-Binding Method.
Journal of Computational Chemistry
, 38
(23)
pp. 1987-1990.
10.1002/jcc.24850.
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Nicheperovich, Alina;
Townsend-Nicholson, Andrea;
(2022)
Towards Precision Oncology: The Role of Smoothened and Its Variants in Cancer.
Journal of Personalized Medicine
, 12
(10)
, Article 1648. 10.3390/jpm12101648.
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Potterton, A;
Heifetz, A;
Townsend-Nicholson, A;
(2022)
Predicting Residence Time of GPCR Ligands with Machine Learning.
Methods in Molecular Biology
, 2390
pp. 191-205.
10.1007/978-1-0716-1787-8_8.
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Potterton, A;
Heifetz, A;
Townsend-Nicholson, A;
(2018)
Synergistic Use of GPCR Modeling and SDM Experiments to Understand Ligand Binding.
Methods in Molecular Biology
, 1705
pp. 335-343.
10.1007/978-1-4939-7465-8_15.
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Potterton, A;
Husseini, FS;
Southey, MW;
Bodkin, MJ;
Heifetz, A;
Coveney, PV;
Townsend-Nicholson, A;
(2019)
Ensemble-Based Steered Molecular Dynamics Predicts Relative Residence Time of A2A Receptor Binders.
Journal of Chemical Theory and Computation
, 15
(5)
pp. 3316-3330.
10.1021/acs.jctc.8b01270.
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Ren, M;
Ng, FL;
Warren, H;
Witkowska, K;
Baron, M;
Jia, Z;
Cabrera, C;
... Caulfield, M; + view all
(2017)
The biological impact of blood pressure associated genetic variants in the natriuretic peptide receptor C gene on human vascular smooth muscle.
Human Molecular Genetics
10.1093/hmg/ddx375.
(In press).
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Townsend-Nicholson, Andrea;
(2024)
Teaching Medical Students to Use Supercomputers: A Personal Reflection.
Methods in Molecular Biology
, 2716
pp. 413-420.
10.1007/978-1-0716-3449-3_20.
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Townsend-Nicholson, A;
(2020)
Educating and engaging new communities of practice with high performance computing through the integration of teaching and research.
Interface Focus
, 10
(6)
, Article 20200003. 10.1098/rsfs.2020.0003.
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Townsend-Nicholson, A;
(2019)
Computational Prediction of GPCR Oligomerisation.
Current Opinion in Structural Biology
, 55
pp. 178-184.
10.1016/j.sbi.2019.04.005.
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Wan, S;
Potterton, A;
Husseini, FS;
Wright, DW;
Heifetz, A;
Malawski, M;
Townsend-Nicholson, A;
(2020)
Hit-to-lead and lead optimization binding free energy calculations for G protein-coupled receptors.
Interface Focus
, 10
(6)
, Article 20190128. 10.1098/rsfs.2019.0128.
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Book chapter
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Townsend-Nicholson, A;
Jayasinghe, SN;
(2018)
Cell Electrospinning and Technology Transfer from Lab to Market Scale.
In: Kny, E and Ghosal, K and Thomas, S, (eds.)
Electrospinning: From Basic Research to Commercialization.
(pp. 79-94).
Royal Society of Chemistry: London, UK.
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