Mobley DL - Search Results

1

Perspective: Alchemical free energy calculations for drug discovery.

Mobley DL, Klimovich PV. Mobley DL, et al. J Chem Phys. 2012 Dec 21;137(23):230901. doi: 10.1063/1.4769292. J Chem Phys. 2012. PMID: 23267463 Free PMC article.

2

On the use of orientational restraints and symmetry corrections in alchemical free energy calculations.

Mobley DL, Chodera JD, Dill KA. Mobley DL, et al. J Chem Phys. 2006 Aug 28;125(8):084902. doi: 10.1063/1.2221683. J Chem Phys. 2006. PMID: 16965052 Free PMC article.

3

Nonlinear scaling schemes for Lennard-Jones interactions in free energy calculations.

Steinbrecher T, Mobley DL, Case DA. Steinbrecher T, et al. Among authors: mobley dl. J Chem Phys. 2007 Dec 7;127(21):214108. doi: 10.1063/1.2799191. J Chem Phys. 2007. PMID: 18067350

4

Binding of small-molecule ligands to proteins: "what you see" is not always "what you get".

Mobley DL, Dill KA. Mobley DL, et al. Structure. 2009 Apr 15;17(4):489-98. doi: 10.1016/j.str.2009.02.010. Structure. 2009. PMID: 19368882 Free PMC article. Review.

5

Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.

Boyce SE, Mobley DL, Rocklin GJ, Graves AP, Dill KA, Shoichet BK. Boyce SE, et al. Among authors: mobley dl. J Mol Biol. 2009 Dec 11;394(4):747-63. doi: 10.1016/j.jmb.2009.09.049. Epub 2009 Sep 24. J Mol Biol. 2009. PMID: 19782087 Free PMC article.

6

Predicting hydration free energies using all-atom molecular dynamics simulations and multiple starting conformations.

Klimovich PV, Mobley DL. Klimovich PV, et al. Among authors: mobley dl. J Comput Aided Mol Des. 2010 Apr;24(4):307-16. doi: 10.1007/s10822-010-9343-7. Epub 2010 Apr 6. J Comput Aided Mol Des. 2010. PMID: 20372973

7

Let's get honest about sampling.

Mobley DL. Mobley DL. J Comput Aided Mol Des. 2012 Jan;26(1):93-5. doi: 10.1007/s10822-011-9497-y. Epub 2011 Nov 24. J Comput Aided Mol Des. 2012. PMID: 22113833

8

Alchemical prediction of hydration free energies for SAMPL.

Mobley DL, Liu S, Cerutti DS, Swope WC, Rice JE. Mobley DL, et al. J Comput Aided Mol Des. 2012 May;26(5):551-62. doi: 10.1007/s10822-011-9528-8. Epub 2011 Dec 24. J Comput Aided Mol Des. 2012. PMID: 22198475 Free PMC article.

9

Separated topologies--a method for relative binding free energy calculations using orientational restraints.

Rocklin GJ, Mobley DL, Dill KA. Rocklin GJ, et al. Among authors: mobley dl. J Chem Phys. 2013 Feb 28;138(8):085104. doi: 10.1063/1.4792251. J Chem Phys. 2013. PMID: 23464180 Free PMC article.

10

Lead optimization mapper: automating free energy calculations for lead optimization.

Liu S, Wu Y, Lin T, Abel R, Redmann JP, Summa CM, Jaber VR, Lim NM, Mobley DL. Liu S, et al. Among authors: mobley dl. J Comput Aided Mol Des. 2013 Sep;27(9):755-70. doi: 10.1007/s10822-013-9678-y. Epub 2013 Sep 26. J Comput Aided Mol Des. 2013. PMID: 24072356 Free PMC article.

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