Gilson MK - Search Results

1

The carmaphycins: new proteasome inhibitors exhibiting an α,β-epoxyketone warhead from a marine cyanobacterium.

Pereira AR, Kale AJ, Fenley AT, Byrum T, Debonsi HM, Gilson MK, Valeriote FA, Moore BS, Gerwick WH. Pereira AR, et al. Among authors: gilson mk. Chembiochem. 2012 Apr 16;13(6):810-7. doi: 10.1002/cbic.201200007. Epub 2012 Mar 1. Chembiochem. 2012. PMID: 22383253 Free PMC article.

2

Entropy-enthalpy transduction caused by conformational shifts can obscure the forces driving protein-ligand binding.

Fenley AT, Muddana HS, Gilson MK. Fenley AT, et al. Among authors: gilson mk. Proc Natl Acad Sci U S A. 2012 Dec 4;109(49):20006-11. doi: 10.1073/pnas.1213180109. Epub 2012 Nov 13. Proc Natl Acad Sci U S A. 2012. PMID: 23150595 Free PMC article.

3

The electrostatic response of water to neutral polar solutes: implications for continuum solvent modeling.

Muddana HS, Sapra NV, Fenley AT, Gilson MK. Muddana HS, et al. Among authors: gilson mk. J Chem Phys. 2013 Jun 14;138(22):224504. doi: 10.1063/1.4808376. J Chem Phys. 2013. PMID: 23781802 Free PMC article.

4

The SAMPL4 hydration challenge: evaluation of partial charge sets with explicit-water molecular dynamics simulations.

Muddana HS, Sapra NV, Fenley AT, Gilson MK. Muddana HS, et al. Among authors: gilson mk. J Comput Aided Mol Des. 2014 Mar;28(3):277-87. doi: 10.1007/s10822-014-9714-6. Epub 2014 Jan 30. J Comput Aided Mol Des. 2014. PMID: 24477800 Free PMC article.

5

Blind prediction of SAMPL4 cucurbit[7]uril binding affinities with the mining minima method.

Muddana HS, Yin J, Sapra NV, Fenley AT, Gilson MK. Muddana HS, et al. Among authors: gilson mk. J Comput Aided Mol Des. 2014 Apr;28(4):463-74. doi: 10.1007/s10822-014-9726-2. Epub 2014 Feb 8. J Comput Aided Mol Des. 2014. PMID: 24510191 Free PMC article.

6

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

Muddana HS, Fenley AT, Mobley DL, Gilson MK. Muddana HS, et al. Among authors: gilson mk. 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

Correlation as a determinant of configurational entropy in supramolecular and protein systems.

Fenley AT, Killian BJ, Hnizdo V, Fedorowicz A, Sharp DS, Gilson MK. Fenley AT, et al. Among authors: gilson mk. J Phys Chem B. 2014 Jun 19;118(24):6447-55. doi: 10.1021/jp411588b. Epub 2014 Apr 18. J Phys Chem B. 2014. PMID: 24702693 Free PMC article.

8

Bridging Calorimetry and Simulation through Precise Calculations of Cucurbituril-Guest Binding Enthalpies.

Fenley AT, Henriksen NM, Muddana HS, Gilson MK. Fenley AT, et al. Among authors: gilson mk. J Chem Theory Comput. 2014 Sep 9;10(9):4069-4078. doi: 10.1021/ct5004109. Epub 2014 Jul 23. J Chem Theory Comput. 2014. PMID: 25221445 Free PMC article.

9

Calculation and visualization of atomistic mechanical stresses in nanomaterials and biomolecules.

Fenley AT, Muddana HS, Gilson MK. Fenley AT, et al. Among authors: gilson mk. PLoS One. 2014 Dec 11;9(12):e113119. doi: 10.1371/journal.pone.0113119. eCollection 2014. PLoS One. 2014. PMID: 25503996 Free PMC article.

10

Toward Improved Force-Field Accuracy through Sensitivity Analysis of Host-Guest Binding Thermodynamics.

Yin J, Fenley AT, Henriksen NM, Gilson MK. Yin J, et al. Among authors: gilson mk. J Phys Chem B. 2015 Aug 13;119(32):10145-55. doi: 10.1021/acs.jpcb.5b04262. Epub 2015 Aug 5. J Phys Chem B. 2015. PMID: 26181208 Free PMC article.

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