Lill MA - Search Results

1

Flexibility of PCNA-protein interface accommodates differential binding partners.

Pedley AM, Lill MA, Davisson VJ. Pedley AM, et al. Among authors: lill ma. PLoS One. 2014 Jul 18;9(7):e102481. doi: 10.1371/journal.pone.0102481. eCollection 2014. PLoS One. 2014. PMID: 25036435 Free PMC article.

2

Significant enhancement of docking sensitivity using implicit ligand sampling.

Xu M, Lill MA. Xu M, et al. Among authors: lill ma. J Chem Inf Model. 2011 Mar 28;51(3):693-706. doi: 10.1021/ci100457t. Epub 2011 Mar 4. J Chem Inf Model. 2011. PMID: 21375306 Free PMC article.

3

Efficient incorporation of protein flexibility and dynamics into molecular docking simulations.

Lill MA. Lill MA. Biochemistry. 2011 Jul 19;50(28):6157-69. doi: 10.1021/bi2004558. Epub 2011 Jun 22. Biochemistry. 2011. PMID: 21678954 Free PMC article. Review.

4

Exploring the potential of protein-based pharmacophore models in ligand pose prediction and ranking.

Hu B, Lill MA. Hu B, et al. Among authors: lill ma. J Chem Inf Model. 2013 May 24;53(5):1179-90. doi: 10.1021/ci400143r. Epub 2013 May 13. J Chem Inf Model. 2013. PMID: 23621564 Free PMC article.

5

Dissecting the Influence of Protein Flexibility on the Location and Thermodynamic Profile of Explicit Water Molecules in Protein-Ligand Binding.

Yang Y, Lill MA. Yang Y, et al. Among authors: lill ma. J Chem Theory Comput. 2016 Sep 13;12(9):4578-92. doi: 10.1021/acs.jctc.6b00411. Epub 2016 Aug 18. J Chem Theory Comput. 2016. PMID: 27494046 Free PMC article.

6

Discovery of Inhibitors for Proliferating Cell Nuclear Antigen Using a Computational-Based Linked-Multiple-Fragment Screen.

Bartolowits MD, Gast JM, Hasler AJ, Cirrincione AM, O'Connor RJ, Mahmoud AH, Lill MA, Davisson VJ. Bartolowits MD, et al. Among authors: lill ma. ACS Omega. 2019 Sep 6;4(12):15181-15196. doi: 10.1021/acsomega.9b02079. eCollection 2019 Sep 17. ACS Omega. 2019. PMID: 31552364 Free PMC article.

7

New computational method for prediction of interacting protein loop regions.

Danielson ML, Lill MA. Danielson ML, et al. Among authors: lill ma. Proteins. 2010 May 15;78(7):1748-59. doi: 10.1002/prot.22690. Proteins. 2010. PMID: 20186974

8

Potentially increasing the metabolic stability of drug candidates via computational site of metabolism prediction by CYP2C9: The utility of incorporating protein flexibility via an ensemble of structures.

Danielson ML, Desai PV, Mohutsky MA, Wrighton SA, Lill MA. Danielson ML, et al. Among authors: lill ma. Eur J Med Chem. 2011 Sep;46(9):3953-63. doi: 10.1016/j.ejmech.2011.05.067. Epub 2011 Jun 23. Eur J Med Chem. 2011. PMID: 21703735 Free PMC article.

9

Probing the steric space at the floor of the D1 dopamine receptor orthosteric binding domain: 7α-, 7β-, 8α-, and 8β-methyl substituted dihydrexidine analogues.

Cueva JP, Gallardo-Godoy A, Juncosa JI, Vidi PA, Lill MA, Watts VJ, Nichols DE. Cueva JP, et al. Among authors: lill ma. J Med Chem. 2011 Aug 11;54(15):5508-21. doi: 10.1021/jm200334c. Epub 2011 Jul 14. J Med Chem. 2011. PMID: 21714510 Free PMC article.

10

Solvent interaction energy calculations on molecular dynamics trajectories: increasing the efficiency using systematic frame selection.

Lill MA, Thompson JJ. Lill MA, et al. J Chem Inf Model. 2011 Oct 24;51(10):2680-9. doi: 10.1021/ci200191m. Epub 2011 Sep 15. J Chem Inf Model. 2011. PMID: 21870864 Free PMC article.

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