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Items: 16

1.

Protein Solvent Shell Structure Provides Rapid Analysis of Hydration Dynamics.

Dahanayake JN, Shahryari E, Roberts KM, Heikes ME, Kasireddy C, Mitchell-Koch KR.

J Chem Inf Model. 2019 May 28;59(5):2407-2422. doi: 10.1021/acs.jcim.9b00009. Epub 2019 Mar 22.

PMID:
30865440
2.

How Does Solvation Layer Mobility Affect Protein Structural Dynamics?

Dahanayake JN, Mitchell-Koch KR.

Front Mol Biosci. 2018 Jul 13;5:65. doi: 10.3389/fmolb.2018.00065. eCollection 2018.

3.

High-Precision Megahertz-to-Terahertz Dielectric Spectroscopy of Protein Collective Motions and Hydration Dynamics.

Charkhesht A, Regmi CK, Mitchell-Koch KR, Cheng S, Vinh NQ.

J Phys Chem B. 2018 Jun 21;122(24):6341-6350. doi: 10.1021/acs.jpcb.8b02872. Epub 2018 Jun 7.

PMID:
29791154
4.

Entropy connects water structure and dynamics in protein hydration layer.

Dahanayake JN, Mitchell-Koch KR.

Phys Chem Chem Phys. 2018 May 30;20(21):14765-14777. doi: 10.1039/c8cp01674g.

5.

Evaluating electronic structure methods for accurate calculation of 19 F chemical shifts in fluorinated amino acids.

Dahanayake JN, Kasireddy C, Ellis JM, Hildebrandt D, Hull OA, Karnes JP, Morlan D, Mitchell-Koch KR.

J Comput Chem. 2017 Nov 15;38(30):2605-2617. doi: 10.1002/jcc.24919. Epub 2017 Aug 21.

6.

Tautomeric stabilities of 4-fluorohistidine shed new light on mechanistic experiments with labeled ribonuclease A.

Kasireddy C, Ellis JM, Bann JG, Mitchell-Koch KR.

Chem Phys Lett. 2016 Dec 1;666:58-61. doi: 10.1016/j.cplett.2016.10.072. Epub 2016 Oct 27.

7.

The Biophysical Probes 2-fluorohistidine and 4-fluorohistidine: Spectroscopic Signatures and Molecular Properties.

Kasireddy C, Ellis JM, Bann JG, Mitchell-Koch KR.

Sci Rep. 2017 Feb 15;7:42651. doi: 10.1038/srep42651.

8.

In Silico Studies of Small Molecule Interactions with Enzymes Reveal Aspects of Catalytic Function.

Verma R, Mitchell-Koch K.

Catalysts. 2017;7(7). pii: 212. doi: 10.3390/catal7070212. Epub 2017 Jul 14.

9.

New Insights into the Dynamics of Zwitterionic Micelles and Their Hydration Waters by Gigahertz-to-Terahertz Dielectric Spectroscopy.

George DK, Charkhesht A, Hull OA, Mishra A, Capelluto DGS, Mitchell-Koch KR, Vinh NQ.

J Phys Chem B. 2016 Oct 20;120(41):10757-10767. doi: 10.1021/acs.jpcb.6b06423. Epub 2016 Oct 7.

PMID:
27661395
10.

To Keep or Not to Keep? The Question of Crystallographic Waters for Enzyme Simulations in Organic Solvent.

Dahanayake JN, Gautam DN, Verma R, Mitchell-Koch KR.

Mol Simul. 2016;42(12):1001-1013. Epub 2016 Mar 22.

11.

Molecular Modeling of Cetylpyridinium Bromide, a Cationic Surfactant, in Solutions and Micelle.

Verma R, Mishra A, Mitchell-Koch KR.

J Chem Theory Comput. 2015 Nov 10;11(11):5415-25. doi: 10.1021/acs.jctc.5b00475. Epub 2015 Oct 14.

PMID:
26574330
12.
13.

On the reorientation and hydrogen-bond dynamics of alcohols.

Vartia AA, Mitchell-Koch KR, Stirnemann G, Laage D, Thompson WH.

J Phys Chem B. 2011 Oct 27;115(42):12173-8. doi: 10.1021/jp206875k. Epub 2011 Oct 5.

PMID:
21916487
14.

Infrared spectra of a model phenol-amine proton transfer complex in nanoconfined CH3Cl.

Mitchell-Koch KR, Thompson WH.

J Phys Chem B. 2008 Jun 26;112(25):7448-59. doi: 10.1021/jp076714e. Epub 2008 Jun 3.

PMID:
18517239
15.
16.

Utilization of hydrogen bonds to stabilize M-O(H) units: synthesis and properties of monomeric iron and manganese complexes with terminal oxo and hydroxo ligands.

MacBeth CE, Gupta R, Mitchell-Koch KR, Young VG Jr, Lushington GH, Thompson WH, Hendrich MP, Borovik AS.

J Am Chem Soc. 2004 Mar 3;126(8):2556-67.

PMID:
14982465

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