Gilson MK - Search Results

1

Spatial Decomposition of Translational Water-Water Correlation Entropy in Binding Pockets.

Nguyen CN, Kurtzman T, Gilson MK. Nguyen CN, et al. Among authors: gilson mk. J Chem Theory Comput. 2016 Jan 12;12(1):414-29. doi: 10.1021/acs.jctc.5b00939. Epub 2015 Dec 4. J Chem Theory Comput. 2016. PMID: 26636620 Free PMC article.

2

Calculation of Host-Guest Binding Affinities Using a Quantum-Mechanical Energy Model.

Muddana HS, Gilson MK. Muddana HS, et al. Among authors: gilson mk. J Chem Theory Comput. 2012 Jun 12;8(6):2023-2033. doi: 10.1021/ct3002738. Epub 2012 May 11. J Chem Theory Comput. 2012. PMID: 22737045 Free PMC article.

3

Force and Stress along Simulated Dissociation Pathways of Cucurbituril-Guest Systems.

Velez-Vega C, Gilson MK. Velez-Vega C, et al. Among authors: gilson mk. J Chem Theory Comput. 2012 Mar 13;8(3):966-976. doi: 10.1021/ct2006902. Epub 2012 Jan 20. J Chem Theory Comput. 2012. PMID: 22754402 Free PMC article.

4

Grid inhomogeneous solvation theory: hydration structure and thermodynamics of the miniature receptor cucurbit[7]uril.

Nguyen CN, Young TK, Gilson MK. Nguyen CN, et al. Among authors: gilson mk. J Chem Phys. 2012 Jul 28;137(4):044101. doi: 10.1063/1.4733951. J Chem Phys. 2012. PMID: 22852591 Free PMC article.

5

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.

6

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.

7

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.

8

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.

9

Quantum Mechanical Calculation of Noncovalent Interactions: A Large-Scale Evaluation of PMx, DFT, and SAPT Approaches.

Li A, Muddana HS, Gilson MK. Li A, et al. Among authors: gilson mk. J Chem Theory Comput. 2014 Apr 8;10(4):1563-1575. doi: 10.1021/ct401111c. Epub 2014 Feb 25. J Chem Theory Comput. 2014. PMID: 24803867 Free PMC article.

10

Thermodynamics of Water in an Enzyme Active Site: Grid-Based Hydration Analysis of Coagulation Factor Xa.

Nguyen CN, Cruz A, Gilson MK, Kurtzman T. Nguyen CN, et al. Among authors: gilson mk. J Chem Theory Comput. 2014 Jul 8;10(7):2769-2780. doi: 10.1021/ct401110x. Epub 2014 Apr 3. J Chem Theory Comput. 2014. PMID: 25018673 Free PMC article.

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