This page describes examples of previously published computational work that has been performed to investigate binding kinetics. Please follow the links to the left to see the published abstracts, and find links to where you can find download the articles. The examples are ordered by year in reverse chronological order.

To find examples of previously published work that use a particular method, see the Methods section of KBbox, where these examples are grouped by the methods that they use.

You may also find the following review articles interesting:

• Wong (2023), Expert Opinion on Drug Discovery, DOI: 10.1080/17460441.2023.2264770
• Conflitti et al (2023), J. Chem. Theory Comput., 19, 18, 6047–6061
• Ray and Parrinello (2023), J. Chem. Theory Comput. 19, 17, 5649-5680.
• Wolf, S. (2023). Journal of Chemical Information and Modeling, 63(10), 2902-2910.
• Wang, Jinan, et al. (2023) Journal of Chemical Theory and Computation 19.8, 2135-2148.
• Sohraby and Nunes-Alves (2022). Trends Biochem Sci.
• Ahmad et al. (2022), Front. Mol. Biosci.
• Ahalawat and Mondal (2021), J Phys Chem Lett.12, 633-641.
• Nunes-Alves et al. (2020), Current Opinion in Structural Biology 64, 126-133.
• Decherchi and Cavalli (2020), Chem. Rev.
• Jagger et al. (2020), Current Opinion in Structural Biology 61, 213-221.
• Limongelli (2020), WIREs Computational Molecular Science.
• Wang et al. (2020), Curr Opin Struct Biol., 61, 139-145.
• Bernetti et al. (2019), Annual Review of Physical Chemistry, 70, 143-171.
• Ribeiro et al. (2019), Biochemistry, 58, 156-165.
• Benedetti and Fanelli (2018), Drug Discovery Today, 23, 1396-1406.
• Bruce et al. (2018), Current Opinion in Structural Biology, 49, 1-10.
• Lu et al. (2018), Current Opinion in Chemical Biology, 44, 101-109.
• Tonge (2018), ACS Chem Neurosci, 9, 29-39.
• Dickson et al. (2017), Current Topics in Medicinal Chemistry, 17, 2626-2641.
• Pang and Zhou (2017), Annu Rev Biophys, 46, 105-130.
• Schuetz et al. (2017), Drug Discovery Today, 22, 896-911.