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Challenges and frontiers of computational modelling of biomolecular recognition
Wang, Jinan Bhattarai, Apurba Do, Hung Nguyen Miao, Yinglong
Wang, Jinan
Bhattarai, Apurba
Do, Hung Nguyen
Miao, Yinglong
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Abstract
Biomolecular recognition including binding of small molecules, peptides and proteins to their target receptors plays a key role in cellular function and has been targeted for therapeutic drug design. However, the high flexibility of biomolecules and slow binding and dissociation processes have presented challenges for computational modelling. Here, we review the challenges and computational approaches developed to characterize biomolecular binding, including molecular docking, molecular dynamics simulations (especially enhanced sampling) and machine learning. Further improvements are still needed in order to accurately and efficiently characterise binding structures, mechanisms, thermodynamics and kinetics of biomolecules in the future.
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Date
2022-08-19
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Cambridge University Press
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Wang_2022.pdf
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Keywords
Biomolecular recognition, Enhanced sampling, Kinetics, Machine learning, Molecular dynamics, Thermodynamics
Citation
Wang, J., Bhattarai, A., Do, H. N., & Miao, Y. (2022). Challenges and frontiers of computational modelling of biomolecular recognition. QRB discovery, 3, e13. https://doi.org/10.1017/qrd.2022.11