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Steered molecular dynamics simulations reveal critical residues for (un)binding of substrates, inhibitors and a product to the malarial M1 aminopeptidase
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Daniel S. Moore,
Roles Conceptualization, Investigation, Methodology, Writing – original draft
Affiliation School of Pharmacy, Medical Biology Centre, Queen’s University Belfast, Belfast, Northern Ireland, United Kingdom
⨯ - Conor Brines,
- Heather Jewhurst,
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John P. Dalton,
Roles Conceptualization, Funding acquisition, Methodology, Supervision, Writing – original draft
Affiliation School of Biological Sciences, Medical Biology Centre, Queen's University Belfast, Belfast, Northern Ireland, United Kingdom
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Irina G. Tikhonova
Roles Conceptualization, Funding acquisition, Methodology, Supervision, Writing – original draft
* E-mail: i.tikhonova@qub.ac.uk
Affiliation School of Pharmacy, Medical Biology Centre, Queen’s University Belfast, Belfast, Northern Ireland, United Kingdom
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http://orcid.org/0000-0003-0766-2544
Steered molecular dynamics simulations reveal critical residues for (un)binding of substrates, inhibitors and a product to the malarial M1 aminopeptidase
- Daniel S. Moore,
- Conor Brines,
- Heather Jewhurst,
- John P. Dalton,
- Irina G. Tikhonova
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- Published: October 31, 2018
- https://doi.org/10.1371/journal.pcbi.1006525