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Variable regions of antibodies and T-cell receptors may not be sufficient in molecular simulations investigating binding.

Abstract:

Antibodies and T-cell receptors are important proteins of the immune system that share similar structures. Both contain variable and constant regions. Insight into the dynamics of their binding can be provided by computational simulations. For these simulations the constant regions are often removed to save runtime as binding occurs in the variable regions. Here we present the first study to investigate the effect of removing the constant regions from antibodies and T-cell receptors on such s...

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Publication status:
Published
Peer review status:
Peer reviewed

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Publisher copy:
10.1021/acs.jctc.7b00080

Authors


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Institution:
University of Oxford
Division:
Societies, Other & Subsidiary Companies
Department:
Kellogg College
Oxford college:
Kellogg College
Role:
Author
Publisher:
American Chemical Society Publisher's website
Journal:
Journal of Chemical Theory and Computation Journal website
Volume:
13
Issue:
7
Pages:
3097–3105
Publication date:
2017-06-01
Acceptance date:
2017-06-14
DOI:
EISSN:
1549-9626
ISSN:
1549-9618
Language:
English
Keywords:
Pubs id:
pubs:719276
UUID:
uuid:3ffd7ee5-1194-40b6-aabb-b7ef11576cf5
Local pid:
pubs:719276
Source identifiers:
702414
Deposit date:
2017-07-10

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