ArticleACS omega2023
Molecular Dynamics-Based Design and Biophysical Evaluation of Thermostable Single-Chain Fv Antibody Mutants Derived from Pharmaceutical Antibodies.
Article in ACS omega, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- DyME: An MD-based engine exploiting HTP mutagenesis for protein engineering and recognition mimicry.PLoS computational biology · 2026Article
- Improving purity and apparent thermal stability of single-chain Fv antibodies by heat treatment in a soluble E. coli cytoplasmic expression system.Journal of biochemistry · 2026Article
- Trastuzumab Deruxtecan Resistance via Loss of HER2 Expression and Binding.Cancer discovery · 2026Article
- Artificial intelligence in antibody design and development: harnessing the power of computational approaches.Medical & biological engineering & computing · 2025Review
- Article
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Authors and funding
9 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Antibody drugs are denatured under physical stress, e.g., friction, heat, and freezing, which triggers formation of aggregates and resultant allergic reactions. Design of a stable antibody is thus critical for the development of antibody drugs. Here, we obtained a thermostable single-chain Fv (scFv) antibody clone by rigidifying the flexible region. We first conducted a short molecular dynamics (MD) simulation (3 runs of 50 ns) to search for weak spots in the scFv antibody, i.e., flexible regions located outside the CDR (complementarity determining region) and the interface between the heavy-chain and light-chain variable regions. We then designed a thermostable mutant and evaluated it by means of a short MD simulation (3 runs of 50 ns) based on reductions in the root-mean-square fluctuation (RMSF) values and formation of new hydrophilic interactions around the weak spot. Finally, we designed the VL-R66G mutant by applying our strategy to scFv derived from trastuzumab. Trastuzumab scFv variants were prepared by using an
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Registered trials
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