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Items: 1 to 20 of 98

1.

Topological Water Network Analysis Around Amino Acids.

Choi KE, Chae E, Balupuri A, Yoon HR, Kang NS.

Molecules. 2019 Jul 22;24(14). pii: E2653. doi: 10.3390/molecules24142653.

2.

Macromolecular crowding: chemistry and physics meet biology (Ascona, Switzerland, 10-14 June 2012).

Foffi G, Pastore A, Piazza F, Temussi PA.

Phys Biol. 2013 Aug;10(4):040301. Epub 2013 Aug 2.

PMID:
23912807
3.

Design of a Novel and Selective IRAK4 Inhibitor Using Topological Water Network Analysis and Molecular Modeling Approaches.

Lee MH, Balupuri A, Jung YR, Choi S, Lee A, Cho YS, Kang NS.

Molecules. 2018 Nov 29;23(12). pii: E3136. doi: 10.3390/molecules23123136.

4.

Conserved Hydration Sites in Pin1 Reveal a Distinctive Water Recognition Motif in Proteins.

Barman A, Smitherman C, Souffrant M, Gadda G, Hamelberg D.

J Chem Inf Model. 2016 Jan 25;56(1):139-47. doi: 10.1021/acs.jcim.5b00560. Epub 2015 Dec 23.

PMID:
26651388
5.
6.

Pharmacophoric Site Identification and Inhibitor Design for Autotaxin.

Lee MH, Lee DY, Balupuri A, Jeong JW, Kang NS.

Molecules. 2019 Aug 1;24(15). pii: E2808. doi: 10.3390/molecules24152808.

7.

Absolute hydration free energies of blocked amino acids: implications for protein solvation and stability.

König G, Bruckner S, Boresch S.

Biophys J. 2013 Jan 22;104(2):453-62. doi: 10.1016/j.bpj.2012.12.008.

8.

Water and ion binding around RNA and DNA (C,G) oligomers.

Auffinger P, Westhof E.

J Mol Biol. 2000 Jul 28;300(5):1113-31.

PMID:
10903858
9.

Water dynamics clue to key residues in protein folding.

Gao M, Zhu H, Yao XQ, She ZS.

Biochem Biophys Res Commun. 2010 Jan 29;392(1):95-9. doi: 10.1016/j.bbrc.2010.01.003. Epub 2010 Jan 7.

PMID:
20059982
10.

An extended dynamical hydration shell around proteins.

Ebbinghaus S, Kim SJ, Heyden M, Yu X, Heugen U, Gruebele M, Leitner DM, Havenith M.

Proc Natl Acad Sci U S A. 2007 Dec 26;104(52):20749-52. Epub 2007 Dec 19.

11.

Water dynamics in protein hydration shells: the molecular origins of the dynamical perturbation.

Fogarty AC, Laage D.

J Phys Chem B. 2014 Jul 17;118(28):7715-29. doi: 10.1021/jp409805p. Epub 2014 Feb 10.

12.
13.

Local Structure and Dynamics of Hydration Water in Intrinsically Disordered Proteins.

Rani P, Biswas P.

J Phys Chem B. 2015 Aug 27;119(34):10858-67. doi: 10.1021/jp511961c. Epub 2015 Apr 22.

PMID:
25871264
14.

AquaMMapS: An Alternative Tool to Monitor the Role of Water Molecules During Protein-Ligand Association.

Cuzzolin A, Deganutti G, Salmaso V, Sturlese M, Moro S.

ChemMedChem. 2018 Mar 20;13(6):522-531. doi: 10.1002/cmdc.201700564. Epub 2018 Jan 25.

PMID:
29193885
15.

Large-Scale Study of Hydration Environments through Hydration Sites.

Irwin BWJ, Vukovic S, Payne MC, Huggins DJ.

J Phys Chem B. 2019 May 16;123(19):4220-4229. doi: 10.1021/acs.jpcb.9b02490. Epub 2019 May 7.

PMID:
31025866
16.

Ligand Binding Free Energies with Adaptive Water Networks: Two-Dimensional Grand Canonical Alchemical Perturbations.

Bruce Macdonald HE, Cave-Ayland C, Ross GA, Essex JW.

J Chem Theory Comput. 2018 Dec 11;14(12):6586-6597. doi: 10.1021/acs.jctc.8b00614. Epub 2018 Nov 19.

17.

Anomalous dynamics of hydration water in carbohydrate solutions.

Pomata MH, Sonoda MT, Skaf MS, Elola MD.

J Phys Chem B. 2009 Oct 1;113(39):12999-3006. doi: 10.1021/jp904019c.

PMID:
19737000
19.

Hydration Structure and Dynamics of Inhibitor-Bound HIV-1 Protease.

Leidner F, Kurt Yilmaz N, Paulsen J, Muller YA, Schiffer CA.

J Chem Theory Comput. 2018 May 8;14(5):2784-2796. doi: 10.1021/acs.jctc.8b00097. Epub 2018 Apr 18.

20.

Hydration dependence of the mass fractal dimension and anomalous diffusion of vibrational energy in proteins.

Enright MB, Yu X, Leitner DM.

Phys Rev E Stat Nonlin Soft Matter Phys. 2006 May;73(5 Pt 1):051905. Epub 2006 May 8.

PMID:
16802965

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