Ab initio structure prediction of the antibody hypervariable H3 loop

K Zhu, T Day - Proteins: Structure, Function, and Bioinformatics, 2013 - Wiley Online Library
Antibodies have the capability of binding a wide range of antigens due to the diversity of the
six loops constituting the complementarity determining region (CDR). Among the six loops …

Antibodies as a model system for comparative model refinement

BD Sellers, JP Nilmeier… - … : Structure, Function, and …, 2010 - Wiley Online Library
Predicting the conformations of loops is a critical aspect of protein comparative (homology)
modeling. Despite considerable advances in developing loop prediction algorithms, refining …

Antibody structure determination using a combination of homology modeling, energy‐based refinement, and loop prediction

K Zhu, T Day, D Warshaviak, C Murrett… - Proteins: Structure …, 2014 - Wiley Online Library
We present the blinded prediction results in the Second Antibody Modeling Assessment
(AMA‐II) using a fully automatic antibody structure prediction method implemented in the …

[HTML][HTML] Antibody H3 structure prediction

C Marks, CM Deane - Computational and structural biotechnology journal, 2017 - Elsevier
Antibodies are proteins of the immune system that are able to bind to a huge variety of
different substances, making them attractive candidates for therapeutic applications …

Ab Initio Prediction of 3-D Conformations for Protein Long Loops with High Accuracy and Applications to Antibody CDRH3 Modeling

S Liang, C Zhang, M Zhu - Journal of Chemical Information and …, 2023 - ACS Publications
Residue-level potentials of mean force were widely used for protein backbone refinements
to avoid simultaneous sampling of side-chain conformations. The interaction energy …

Antibody structure, prediction and redesign

V Morea, A Tramontano, M Rustici, C Chothia… - Biophysical …, 1997 - Elsevier
So far the difficulty to predict the structure of the third hypervariable loop of the heavy chain
of antibodies has represented the main limitation in modelling the complete antigen binding …

Antibody modeling assessment

JC Almagro, MP Beavers… - Proteins: Structure …, 2011 - Wiley Online Library
A blinded study to assess the state of the art in three‐dimensional structure modeling of the
variable region (Fv) of antibodies was conducted. Nine unpublished high‐resolution x‐ray …

Revisiting antibody modeling assessment for CDR-H3 loop

H Nishigami, N Kamiya… - … Engineering, Design and …, 2016 - academic.oup.com
The antigen-binding site of antibodies, also known as complementarity-determining region
(CDR), has hypervariable sequence properties. In particular, the third CDR loop of the heavy …

Assessment of fully automated antibody homology modeling protocols in molecular operating environment

JKX Maier, P Labute - Proteins: Structure, Function, and …, 2014 - Wiley Online Library
The success of antibody‐based drugs has led to an increased demand for predictive
computational tools to assist antibody engineering efforts surrounding the six hypervariable …

Predicting antibody complementarity determining region structures without classification

Y Choi, CM Deane - Molecular Biosystems, 2011 - pubs.rsc.org
Antibodies are used extensively in medical and biological research. Their complementarity
determining regions (CDRs) define the majority of their antigen binding functionality. CDR …