Charles A. Laughton

Publication Activity (10 Years)

Years Active: 2005-2024
Publications (10 Years): 6

Top Topics

Molecular Dynamics

Protein Folding

Sparse Sampling

Top Venues

J. Chem. Inf. Model.

Publications

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) (2024)
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) (2019)
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) (2019)
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 (2016)
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 (2016)
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)
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) (2014)
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) (2013)
Alan Gray, Iain Bethune, R. D. Kenway, Lorna Smith, Martyn F. Guest, Christine A. Kitchen, Paul Calleja, A. Korzynski, S. Rankin, Mike Ashworth, A. Porter, Ilian T. Todorov, M. Plummer, E. Jones, L. Steenman-Clark, B. Ralston, Charles A. Laughton
Mapping application performance to HPC architecture. Comput. Phys. Commun. 183 (3) (2012)
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) (2008)
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) (2005)