Mobley DL - Search Results

1

The Open Force Field Initiative: Open Software and Open Science for Molecular Modeling.

Wang L, Behara PK, Thompson MW, Gokey T, Wang Y, Wagner JR, Cole DJ, Gilson MK, Shirts MR, Mobley DL. Wang L, et al. Among authors: mobley dl. J Phys Chem B. 2024 Jul 25;128(29):7043-7067. doi: 10.1021/acs.jpcb.4c01558. Epub 2024 Jul 11. J Phys Chem B. 2024. PMID: 38989715 Free PMC article.

2

Accurate and efficient corrections for missing dispersion interactions in molecular simulations.

Shirts MR, Mobley DL, Chodera JD, Pande VS. Shirts MR, et al. Among authors: mobley dl. J Phys Chem B. 2007 Nov 15;111(45):13052-63. doi: 10.1021/jp0735987. Epub 2007 Oct 19. J Phys Chem B. 2007. PMID: 17949030

3

Small molecule hydration free energies in explicit solvent: An extensive test of fixed-charge atomistic simulations.

Mobley DL, Bayly CI, Cooper MD, Shirts MR, Dill KA. Mobley DL, et al. J Chem Theory Comput. 2009 Feb 10;5(2):350-358. doi: 10.1021/ct800409d. J Chem Theory Comput. 2009. PMID: 20150953 Free PMC article.

4

Alchemical free energy methods for drug discovery: progress and challenges.

Chodera JD, Mobley DL, Shirts MR, Dixon RW, Branson K, Pande VS. Chodera JD, et al. Among authors: mobley dl. Curr Opin Struct Biol. 2011 Apr;21(2):150-60. doi: 10.1016/j.sbi.2011.01.011. Epub 2011 Feb 23. Curr Opin Struct Biol. 2011. PMID: 21349700 Free PMC article. Review.

5

An introduction to best practices in free energy calculations.

Shirts MR, Mobley DL. Shirts MR, et al. Among authors: mobley dl. Methods Mol Biol. 2013;924:271-311. doi: 10.1007/978-1-62703-017-5_11. Methods Mol Biol. 2013. PMID: 23034753

6

The SAMPL4 host-guest blind prediction challenge: an overview.

Muddana HS, Fenley AT, Mobley DL, Gilson MK. Muddana HS, et al. Among authors: mobley dl. J Comput Aided Mol Des. 2014 Apr;28(4):305-17. doi: 10.1007/s10822-014-9735-1. Epub 2014 Mar 6. J Comput Aided Mol Des. 2014. PMID: 24599514 Free PMC article. Review.

7

Guidelines for the analysis of free energy calculations.

Klimovich PV, Shirts MR, Mobley DL. Klimovich PV, et al. Among authors: mobley dl. J Comput Aided Mol Des. 2015 May;29(5):397-411. doi: 10.1007/s10822-015-9840-9. Epub 2015 Mar 26. J Comput Aided Mol Des. 2015. PMID: 25808134 Free PMC article.

8

Correction to Small Molecule Hydration Free Energies in Explicit Solvent: An Extensive Test of Fixed-Charge Atomistic Simulations.

Mobley DL, Bayly CI, Cooper MD, Shirts MR, Dill KA. Mobley DL, et al. J Chem Theory Comput. 2015 Mar 10;11(3):1347. doi: 10.1021/acs.jctc.5b00154. J Chem Theory Comput. 2015. PMID: 26579779 Free PMC article. No abstract available.

9

Overview of the SAMPL5 host-guest challenge: Are we doing better?

Yin J, Henriksen NM, Slochower DR, Shirts MR, Chiu MW, Mobley DL, Gilson MK. Yin J, et al. Among authors: mobley dl. J Comput Aided Mol Des. 2017 Jan;31(1):1-19. doi: 10.1007/s10822-016-9974-4. Epub 2016 Sep 22. J Comput Aided Mol Des. 2017. PMID: 27658802 Free PMC article. Review.

10

Blind prediction of cyclohexane-water distribution coefficients from the SAMPL5 challenge.

Bannan CC, Burley KH, Chiu M, Shirts MR, Gilson MK, Mobley DL. Bannan CC, et al. Among authors: mobley dl. J Comput Aided Mol Des. 2016 Nov;30(11):927-944. doi: 10.1007/s10822-016-9954-8. Epub 2016 Sep 27. J Comput Aided Mol Des. 2016. PMID: 27677750 Free PMC article.

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