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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
Version:
Publisher's version

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Publisher copy:
10.1021/acs.jctc.7b00080

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Department:
Kellogg College
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:
2017-06-05
Acceptance date:
2017-06-14
DOI:
EISSN:
1549-9626
ISSN:
1549-9618
Pubs id:
pubs:719276
URN:
uri:3ffd7ee5-1194-40b6-aabb-b7ef11576cf5
UUID:
uuid:3ffd7ee5-1194-40b6-aabb-b7ef11576cf5
Local pid:
pubs:719276
Language:
English
Keywords:

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