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Dataset supporting the Southampton doctoral thesis 'Evaluating and improving the robustness of alchemical binding free energy calculations using adaptive enhanced sampling methods'

Dataset supporting the Southampton doctoral thesis 'Evaluating and improving the robustness of alchemical binding free energy calculations using adaptive enhanced sampling methods'
Dataset supporting the Southampton doctoral thesis 'Evaluating and improving the robustness of alchemical binding free energy calculations using adaptive enhanced sampling methods'
This dataset contains: Datasets.zip, which contains all of the data in the dataset
University of Southampton
Suruzhon, Miroslav
4ea4dd8b-0a98-4598-9eaa-756d943b5dca
Essex, Jonathan
1f409cfe-6ba4-42e2-a0ab-a931826314b5
Bodnarchuk, Michael S.
cb7c3390-a1e3-4e13-916c-200706d11f34
Wall, Ian D.
059fa7bb-bde0-457f-8ba3-7e31cf72d3f1
Viner, Russell
d6d92ebc-31c4-4f0a-b655-ff291af3101c
Ciancetta, Antonella
992e4150-4131-4adc-9e00-d7d415583ea5
Naidoo, Kevin J.
cad13bc7-b096-4c5d-b7a4-e4092e07dd3f
Barnett, Christopher B.
77f80da6-e892-4bf5-841d-6d71b82b5b19
Senapathi, Tharindu
b98b7c07-a1c4-4ef2-9d9a-b44d71b25e7b
Suruzhon, Miroslav
4ea4dd8b-0a98-4598-9eaa-756d943b5dca
Essex, Jonathan
1f409cfe-6ba4-42e2-a0ab-a931826314b5
Bodnarchuk, Michael S.
cb7c3390-a1e3-4e13-916c-200706d11f34
Wall, Ian D.
059fa7bb-bde0-457f-8ba3-7e31cf72d3f1
Viner, Russell
d6d92ebc-31c4-4f0a-b655-ff291af3101c
Ciancetta, Antonella
992e4150-4131-4adc-9e00-d7d415583ea5
Naidoo, Kevin J.
cad13bc7-b096-4c5d-b7a4-e4092e07dd3f
Barnett, Christopher B.
77f80da6-e892-4bf5-841d-6d71b82b5b19
Senapathi, Tharindu
b98b7c07-a1c4-4ef2-9d9a-b44d71b25e7b

Suruzhon, Miroslav (2023) Dataset supporting the Southampton doctoral thesis 'Evaluating and improving the robustness of alchemical binding free energy calculations using adaptive enhanced sampling methods'. University of Southampton doi:10.5258/SOTON/D2265 [Dataset]

Record type: Dataset

Abstract

This dataset contains: Datasets.zip, which contains all of the data in the dataset

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Datasets.zip - Dataset
Available under License Creative Commons Attribution.
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README.txt - Dataset
Available under License Creative Commons Attribution.
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More information

Published date: April 2023

Identifiers

Local EPrints ID: 476294
URI: http://eprints.soton.ac.uk/id/eprint/476294
PURE UUID: 660a769d-23c8-4665-bfa4-eb1db01d9aa1
ORCID for Jonathan Essex: ORCID iD orcid.org/0000-0003-2639-2746

Catalogue record

Date deposited: 18 Apr 2023 17:25
Last modified: 06 Jun 2024 01:34

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Contributors

Creator: Miroslav Suruzhon
Contributor: Jonathan Essex ORCID iD
Contributor: Michael S. Bodnarchuk
Contributor: Ian D. Wall
Contributor: Russell Viner
Contributor: Antonella Ciancetta
Contributor: Kevin J. Naidoo
Contributor: Christopher B. Barnett
Contributor: Tharindu Senapathi

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