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Covalent docking in CDOCKER.
Wu Y, Brooks Iii CL. Wu Y, et al. J Comput Aided Mol Des. 2022 Aug;36(8):563-574. doi: 10.1007/s10822-022-00472-3. Epub 2022 Aug 19. J Comput Aided Mol Des. 2022. PMID: 35984589 Free PMC article.
Lambda-dynamics free energy simulation methods.
Knight JL, Brooks CL 3rd. Knight JL, et al. J Comput Chem. 2009 Aug;30(11):1692-700. doi: 10.1002/jcc.21295. J Comput Chem. 2009. PMID: 19421993 Free PMC article. Review.
Exploring pH Dependent Host/Guest Binding Affinities.
Paul TJ, Vilseck JZ, Hayes RL, Brooks CL 3rd. Paul TJ, et al. J Phys Chem B. 2020 Jul 30;124(30):6520-6528. doi: 10.1021/acs.jpcb.0c03671. Epub 2020 Jul 22. J Phys Chem B. 2020. PMID: 32628482 Free PMC article.
69 results