In silico methods in antibody design

Jun Zhao*, Ruth Nussinov, Wen Jin Wu, Buyong Ma

*Corresponding author for this work

Research output: Contribution to journalReview articlepeer-review


Antibody therapies with high efficiency and low toxicity are becoming one of the major approaches in antibody therapeutics. Based on high-throughput sequencing and increasing experimental structures of antibodies/antibody-antigen complexes, computational approaches can predict antibody/antigen structures, engineering the function of antibodies and design antibody-antigen complexes with improved properties. This review summarizes recent progress in the field of in silico design of antibodies, including antibody structure modeling, antibody-antigen complex prediction, antibody stability evaluation, and allosteric effects in antibodies and functions. We listed the cases in which these methods have helped experimental studies to improve the affinities and physicochemical properties of antibodies. We emphasized how the molecular dynamics unveiled the allosteric effects during antibody-antigen recognition and antibody-effector recognition.

Original languageEnglish
Article number22
Issue number3
StatePublished - Sep 2018


  • Affinity maturation
  • Allosteric effect
  • Antibody design
  • Antibody stability
  • Antibody-antigen recognition
  • Epitope prediction
  • Immunogenicity
  • Vaccine design


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