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Journal Articles
- 2024
[j10]Toby E. King
, James R. Humphrey, Charles A. Laughton, Neil R. Thomas, Jonathan D. Hirst:
Optimizing Excipient Properties to Prevent Aggregation in Biopharmaceutical Formulations. J. Chem. Inf. Model. 64(1): 265-275 (2024)- 2019
- [j9]Athina Meletiou, James Gebbie-Rayet, Charles A. Laughton:
Tios: The Internet of Simulations. Turning Molecular Dynamics into a Data Streaming Web Application. J. Chem. Inf. Model. 59(8): 3359-3364 (2019) - [j8]Lester O. Hedges, Antonia S. J. S. Mey, Charles A. Laughton, Francesco L. Gervasio, Adrian J. Mulholland, Christopher J. Woods, Julien Michel:
BioSimSpace: An interoperable Python framework for biomolecular simulation. J. Open Source Softw. 4(43): 1831 (2019) - 2016
- [j7]Ardita Shkurti, Josep Ramón Goñi, Pau Andrio, Elena Breitmoser, Iain Bethune, Modesto Orozco, Charles A. Laughton:
pyPcazip: A PCA-based toolkit for compression and analysis of molecular simulation data. SoftwareX 5: 44-50 (2016) - 2014
- [j6]Hui Wen Ng, Charles A. Laughton, Stephen W. Doughty:
Molecular Dynamics Simulations of the Adenosine A2a Receptor in POPC and POPE Lipid Bilayers: Effects of Membrane on Protein Behavior. J. Chem. Inf. Model. 54(2): 573-581 (2014) - 2013
- [j5]Hui Wen Ng, Charles A. Laughton, Stephen W. Doughty:
Molecular Dynamics Simulations of the Adenosine A2a Receptor: Structural Stability, Sampling, and Convergence. J. Chem. Inf. Model. 53(5): 1168-1178 (2013) - 2012
- [j4]Alan Gray, Iain Bethune, Richard D. Kenway, Lorna Smith, Martyn F. Guest, Christine A. Kitchen, Paul Calleja, Aleksander Korzynski, Stuart Rankin, Mike Ashworth, Andrew Porter, Ilian T. Todorov, Martin Plummer, Emma Jones, Lois Steenman-Clark, Ben Ralston, Charles A. Laughton:
Mapping application performance to HPC architecture. Comput. Phys. Commun. 183(3): 520-529 (2012) - 2008
- [j3]Ian M. Withers, Michael P. Mazanetz, Hao Wang, Peter M. Fischer, Charles A. Laughton:
Active Site Pressurization: A New Tool for Structure-Guided Drug Design and Other Studies of Protein Flexibility. J. Chem. Inf. Model. 48(7): 1448-1454 (2008) - 2005
- [j2]Ruta Furmonaviciene, Brian J. Sutton, Fabian Glaser, Charles A. Laughton, Nick Jones, Herb F. Sewell, Farouk Shakib:
An attempt to define allergen-specific molecular surface features: a bioinformatic approach. Bioinform. 21(23): 4201-4204 (2005) - [j1]Shantenu Jha, Peter V. Coveney, Charles A. Laughton:
Force field validation for nucleic acid simulations: Comparing energies and dynamics of a DNA dodecamer. J. Comput. Chem. 26(15): 1617-1627 (2005)
Conference and Workshop Papers
- 2016
- [c1]Vivekanandan Balasubramanian, Iain Bethune, Ardita Shkurti, Elena Breitmoser, Eugen Hruska, Cecilia Clementi, Charles A. Laughton, Shantenu Jha:
ExTASY: Scalable and flexible coupling of MD simulations and advanced sampling techniques. eScience 2016: 361-370
Informal and Other Publications
- 2016
- [i1]Vivekanandan Balasubramanian, Iain Bethune, Ardita Shkurti, Elena Breitmoser, Eugen Hruska, Cecilia Clementi, Charles A. Laughton, Shantenu Jha:
ExTASY: Scalable and Flexible Coupling of MD Simulations and Advanced Sampling Techniques. CoRR abs/1606.00093 (2016)
Coauthor Index
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last updated on 2024-10-07 22:14 CEST by the dblp team
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