Gilson MK - Search Results

1

Stimuli Induced Uptake of Protein-Like Peptide Brush Polymers.

Blum AP, Yin J, Lin HH, Oliver BA, Kammeyer JK, Thompson MP, Gilson MK, Gianneschi NC. Blum AP, et al. Among authors: gilson mk. Chemistry. 2022 Jan 24;28(5):e202103438. doi: 10.1002/chem.202103438. Epub 2021 Dec 16. Chemistry. 2022. PMID: 34811828 Free PMC article.

2

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.

3

Supramolecular assembly promotes the electrocatalytic reduction of carbon dioxide by Re(I) bipyridine catalysts at a lower overpotential.

Machan CW, Chabolla SA, Yin J, Gilson MK, Tezcan FA, Kubiak CP. Machan CW, et al. Among authors: gilson mk. J Am Chem Soc. 2014 Oct 15;136(41):14598-607. doi: 10.1021/ja5085282. Epub 2014 Oct 6. J Am Chem Soc. 2014. PMID: 25226161

4

Peptides displayed as high density brush polymers resist proteolysis and retain bioactivity.

Blum AP, Kammeyer JK, Yin J, Crystal DT, Rush AM, Gilson MK, Gianneschi NC. Blum AP, et al. Among authors: gilson mk. J Am Chem Soc. 2014 Oct 29;136(43):15422-37. doi: 10.1021/ja5088216. Epub 2014 Oct 14. J Am Chem Soc. 2014. PMID: 25314576 Free PMC article.

5

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.

6

Binding enthalpy calculations for a neutral host-guest pair yield widely divergent salt effects across water models.

Gao K, Yin J, Henriksen NM, Fenley AT, Gilson MK. Gao K, et al. Among authors: gilson mk. J Chem Theory Comput. 2015 Oct 13;11(10):4555-64. doi: 10.1021/acs.jctc.5b00676. Epub 2015 Sep 18. J Chem Theory Comput. 2015. PMID: 26574247 Free PMC article.

7

Improving the Efficiency and Activity of Electrocatalysts for the Reduction of CO2 through Supramolecular Assembly with Amino Acid-Modified Ligands.

Machan CW, Yin J, Chabolla SA, Gilson MK, Kubiak CP. Machan CW, et al. Among authors: gilson mk. J Am Chem Soc. 2016 Jul 6;138(26):8184-93. doi: 10.1021/jacs.6b03774. Epub 2016 Jun 23. J Am Chem Soc. 2016. PMID: 27258781

8

The SAMPL5 host-guest challenge: computing binding free energies and enthalpies from explicit solvent simulations by the attach-pull-release (APR) method.

Yin J, Henriksen NM, Slochower DR, Gilson MK. Yin J, et al. Among authors: gilson mk. J Comput Aided Mol Des. 2017 Jan;31(1):133-145. doi: 10.1007/s10822-016-9970-8. Epub 2016 Sep 16. J Comput Aided Mol Des. 2017. PMID: 27638809 Free PMC article.

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: gilson mk. 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

Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset.

Shirts MR, Klein C, Swails JM, Yin J, Gilson MK, Mobley DL, Case DA, Zhong ED. Shirts MR, et al. Among authors: gilson mk. J Comput Aided Mol Des. 2017 Jan;31(1):147-161. doi: 10.1007/s10822-016-9977-1. Epub 2016 Oct 27. J Comput Aided Mol Des. 2017. PMID: 27787702 Free PMC article.

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