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Supporting Data For Thesis Titled "Development and Application of Grand Canonical Methods for Molecular Dynamics Simulations"

Supporting Data For Thesis Titled "Development and Application of Grand Canonical Methods for Molecular Dynamics Simulations"
Supporting Data For Thesis Titled "Development and Application of Grand Canonical Methods for Molecular Dynamics Simulations"
This dataset contains input files and scripts for simulation and analysis, as would be needed to reproduce the results presented in the thesis titled "Development and Application of Grand Canonical Methods for Molecular Dynamics Simulations", by Marley Samways. Some of these data are already referenced in the following publications: - M. L. Samways, H. E. Bruce Macdonald and J. W. Essex, J. Chem. Inf. Model., 2020, 60, 4436-4441 - M. L. Samways, R. D. Taylor, H. E. Bruce Macdonald and J. W. Essex, Chem. Soc. Rev., 2021, 50, 9104-9120 - J. L. Thomaston, M. L. Samways, A. Konstantinidi, C. Ma, Y. Hu, H. E. Bruce Macdonald, J. Wang, J. W. Essex, W. F. DeGrado and A. Kolocouris, Biochemistry, 2021, 60, 2471-2482
University of Southampton
Samways, Marley, Luke
75cda5aa-31ef-4f62-9ea3-8655ea55d3fb
Essex, Jonathan
1f409cfe-6ba4-42e2-a0ab-a931826314b5
Samways, Marley, Luke
75cda5aa-31ef-4f62-9ea3-8655ea55d3fb
Essex, Jonathan
1f409cfe-6ba4-42e2-a0ab-a931826314b5

Samways, Marley, Luke (2021) Supporting Data For Thesis Titled "Development and Application of Grand Canonical Methods for Molecular Dynamics Simulations". University of Southampton doi:10.5258/SOTON/D2025 [Dataset]

Record type: Dataset

Abstract

This dataset contains input files and scripts for simulation and analysis, as would be needed to reproduce the results presented in the thesis titled "Development and Application of Grand Canonical Methods for Molecular Dynamics Simulations", by Marley Samways. Some of these data are already referenced in the following publications: - M. L. Samways, H. E. Bruce Macdonald and J. W. Essex, J. Chem. Inf. Model., 2020, 60, 4436-4441 - M. L. Samways, R. D. Taylor, H. E. Bruce Macdonald and J. W. Essex, Chem. Soc. Rev., 2021, 50, 9104-9120 - J. L. Thomaston, M. L. Samways, A. Konstantinidi, C. Ma, Y. Hu, H. E. Bruce Macdonald, J. Wang, J. W. Essex, W. F. DeGrado and A. Kolocouris, Biochemistry, 2021, 60, 2471-2482

Archive
thesis_suppinfo.tar.gz - Dataset
Available under License Creative Commons Attribution.
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Text
thesis_readme.txt - Text
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More information

Published date: 4 November 2021
Related URLs:
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Identifiers

Local EPrints ID: 451930
URI: http://eprints.soton.ac.uk/id/eprint/451930
DOI: doi:10.5258/SOTON/D2025
PURE UUID: 9976c284-583d-4cce-9139-b49fa2c6438c
ORCID for Marley, Luke Samways: ORCID iD orcid.org/0000-0001-9431-8789
ORCID for Jonathan Essex: ORCID iD orcid.org/0000-0003-2639-2746

Catalogue record

Date deposited: 04 Nov 2021 17:30
Last modified: 06 May 2023 01:34

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Contributors

Creator: Marley, Luke Samways ORCID iD
Research team head: Jonathan Essex ORCID iD

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