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Items: 1 to 50 of 61

1.

Protein Preferential Solvation in Water:Glycerol Mixtures.

Chéron N, Naepels M, Pluhařová E, Laage D.

J Phys Chem B. 2020 Feb 18. doi: 10.1021/acs.jpcb.9b11190. [Epub ahead of print]

PMID:
31999925
2.

Water Structure, Dynamics, and Sum-Frequency Generation Spectra at Electrified Graphene Interfaces.

Zhang Y, de Aguiar HB, Hynes JT, Laage D.

J Phys Chem Lett. 2020 Feb 6;11(3):624-631. doi: 10.1021/acs.jpclett.9b02924. Epub 2020 Jan 10.

PMID:
31899643
3.

Effect of Ions on Water Dynamics in Dilute and Concentrated Aqueous Salt Solutions.

Laage D, Stirnemann G.

J Phys Chem B. 2019 Apr 18;123(15):3312-3324. doi: 10.1021/acs.jpcb.9b01053. Epub 2019 Apr 9.

PMID:
30964294
4.

Water dynamics in concentrated electrolytes: Local ion effect on hydrogen-bond jumps rather than collective coupling to ion clusters.

Stirnemann G, Jungwirth P, Laage D.

Proc Natl Acad Sci U S A. 2018 May 29;115(22):E4953-E4954. doi: 10.1073/pnas.1803988115. Epub 2018 May 10. No abstract available.

5.

Ion-Induced Long-Range Orientational Correlations in Water: Strong or Weak, Physiologically Relevant or Unimportant, and Unique to Water or Not?

Jungwirth P, Laage D.

J Phys Chem Lett. 2018 Apr 19;9(8):2056-2057. doi: 10.1021/acs.jpclett.8b01027. No abstract available.

PMID:
29669422
6.

Ab Initio Simulations of Water Dynamics in Aqueous TMAO Solutions: Temperature and Concentration Effects.

Stirnemann G, Duboué-Dijon E, Laage D.

J Phys Chem B. 2017 Dec 14;121(49):11189-11197. doi: 10.1021/acs.jpcb.7b09989. Epub 2017 Dec 4.

PMID:
29200289
7.

Water Librations in the Hydration Shell of Phospholipids.

Folpini G, Siebert T, Woerner M, Abel S, Laage D, Elsaesser T.

J Phys Chem Lett. 2017 Sep 21;8(18):4492-4497. doi: 10.1021/acs.jpclett.7b01942. Epub 2017 Sep 6.

PMID:
28858510
8.

Coupled Valence-Bond State Molecular Dynamics Description of an Enzyme-Catalyzed Reaction in a Non-Aqueous Organic Solvent.

Duboué-Dijon E, Pluhařová E, Domin D, Sen K, Fogarty AC, Chéron N, Laage D.

J Phys Chem B. 2017 Jul 27;121(29):7027-7041. doi: 10.1021/acs.jpcb.7b03102. Epub 2017 Jul 17.

PMID:
28675789
9.

Nuclear Quantum Effects in Water Reorientation and Hydrogen-Bond Dynamics.

Wilkins DM, Manolopoulos DE, Pipolo S, Laage D, Hynes JT.

J Phys Chem Lett. 2017 Jun 15;8(12):2602-2607. doi: 10.1021/acs.jpclett.7b00979. Epub 2017 May 30.

PMID:
28530836
10.

Perspective: Structure and ultrafast dynamics of biomolecular hydration shells.

Laage D, Elsaesser T, Hynes JT.

Struct Dyn. 2017 Apr 20;4(4):044018. doi: 10.1063/1.4981019. eCollection 2017 Jul.

11.

Size and Origins of Long-Range Orientational Water Correlations in Dilute Aqueous Salt Solutions.

Pluhařová E, Laage D, Jungwirth P.

J Phys Chem Lett. 2017 May 4;8(9):2031-2035. doi: 10.1021/acs.jpclett.7b00727. Epub 2017 Apr 24.

PMID:
28429943
12.

Water Dynamics in the Hydration Shells of Biomolecules.

Laage D, Elsaesser T, Hynes JT.

Chem Rev. 2017 Aug 23;117(16):10694-10725. doi: 10.1021/acs.chemrev.6b00765. Epub 2017 Mar 1. Review.

13.

On the Structural and Dynamical Properties of DOPC Reverse Micelles.

Abel S, Galamba N, Karakas E, Marchi M, Thompson WH, Laage D.

Langmuir. 2016 Oct 18;32(41):10610-10620. doi: 10.1021/acs.langmuir.6b02566. Epub 2016 Oct 4.

PMID:
27649391
14.

Dynamical Disorder in the DNA Hydration Shell.

Duboué-Dijon E, Fogarty AC, Hynes JT, Laage D.

J Am Chem Soc. 2016 Jun 22;138(24):7610-20. doi: 10.1021/jacs.6b02715. Epub 2016 Jun 9.

PMID:
27240107
15.

Simulations of the infrared, Raman, and 2D-IR photon echo spectra of water in nanoscale silica pores.

Burris PC, Laage D, Thompson WH.

J Chem Phys. 2016 May 21;144(19):194709. doi: 10.1063/1.4949766.

PMID:
27208967
16.

Orientational Dynamics of Water at an Extended Hydrophobic Interface.

Xiao S, Figge F, Stirnemann G, Laage D, McGuire JA.

J Am Chem Soc. 2016 May 4;138(17):5551-60. doi: 10.1021/jacs.6b01820. Epub 2016 Apr 20.

PMID:
27045950
17.

Vibrational Quantum Decoherence in Liquid Water.

Joutsuka T, Thompson WH, Laage D.

J Phys Chem Lett. 2016 Feb 18;7(4):616-21. doi: 10.1021/acs.jpclett.5b02637. Epub 2016 Jan 28.

18.

Reorientation of Isomeric Butanols: The Multiple Effects of Steric Bulk Arrangement on Hydrogen-Bond Dynamics.

Mesele OO, Vartia AA, Laage D, Thompson WH.

J Phys Chem B. 2016 Mar 3;120(8):1546-59. doi: 10.1021/acs.jpcb.5b07692. Epub 2015 Sep 23.

PMID:
26356232
19.

Are there dynamical effects in enzyme catalysis? Some thoughts concerning the enzymatic chemical step.

Tuñón I, Laage D, Hynes JT.

Arch Biochem Biophys. 2015 Sep 15;582:42-55. doi: 10.1016/j.abb.2015.06.004. Epub 2015 Jun 15.

20.

Characterization of the Local Structure in Liquid Water by Various Order Parameters.

Duboué-Dijon E, Laage D.

J Phys Chem B. 2015 Jul 2;119(26):8406-18. doi: 10.1021/acs.jpcb.5b02936. Epub 2015 Jun 19.

21.

Comparative study of hydration shell dynamics around a hyperactive antifreeze protein and around ubiquitin.

Duboué-Dijon E, Laage D.

J Chem Phys. 2014 Dec 14;141(22):22D529. doi: 10.1063/1.4902822.

PMID:
25494800
22.

Origins of the non-exponential reorientation dynamics of nanoconfined water.

Fogarty AC, Duboué-Dijon E, Laage D, Thompson WH.

J Chem Phys. 2014 Nov 14;141(18):18C523. doi: 10.1063/1.4896983.

PMID:
25399188
23.

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.

24.

Temperature dependence of hydrophobic hydration dynamics: from retardation to acceleration.

Duboué-Dijon E, Fogarty AC, Laage D.

J Phys Chem B. 2014 Feb 13;118(6):1574-83. doi: 10.1021/jp408603n. Epub 2014 Feb 4.

PMID:
24460522
25.

Reorientational dynamics of water confined in zeolites.

Fogarty AC, Coudert FX, Boutin A, Laage D.

Chemphyschem. 2014 Feb 24;15(3):521-9. doi: 10.1002/cphc.201300928. Epub 2014 Jan 21.

PMID:
24449592
26.

Mechanisms of acceleration and retardation of water dynamics by ions.

Stirnemann G, Wernersson E, Jungwirth P, Laage D.

J Am Chem Soc. 2013 Aug 14;135(32):11824-31. doi: 10.1021/ja405201s. Epub 2013 Aug 2.

27.

Biomolecular hydration dynamics: a jump model perspective.

Fogarty AC, Duboué-Dijon E, Sterpone F, Hynes JT, Laage D.

Chem Soc Rev. 2013 Jul 7;42(13):5672-83. doi: 10.1039/c3cs60091b. Review.

PMID:
23612685
28.

The effect of protein composition on hydration dynamics.

Rahaman O, Melchionna S, Laage D, Sterpone F.

Phys Chem Chem Phys. 2013 Mar 14;15(10):3570-6. doi: 10.1039/c3cp44582h. Epub 2013 Feb 4.

29.

Communication: On the origin of the non-Arrhenius behavior in water reorientation dynamics.

Stirnemann G, Laage D.

J Chem Phys. 2012 Jul 21;137(3):031101. doi: 10.1063/1.4737390.

PMID:
22830675
30.

[ECG changes in patients with chronic non-cancer pain: a prospective observational study].

Peuckmann-Post V, Eickhoff R, Becker M, von der Laage D.

Schmerz. 2012 Aug;26(4):419-24. doi: 10.1007/s00482-012-1204-y. German.

PMID:
22810213
31.

Charge transport in poly-imidazole membranes: a fresh appraisal of the Grotthuss mechanism.

Mangiatordi GF, Butera V, Russo N, Laage D, Adamo C.

Phys Chem Chem Phys. 2012 Aug 21;14(31):10910-8. doi: 10.1039/c2cp23727j. Epub 2012 Jun 18.

PMID:
22706331
32.

Magnitude and molecular origin of water slowdown next to a protein.

Sterpone F, Stirnemann G, Laage D.

J Am Chem Soc. 2012 Mar 7;134(9):4116-9. doi: 10.1021/ja3007897. Epub 2012 Feb 22.

PMID:
22335572
33.

Reorientation dynamics of nanoconfined water: power-law decay, hydrogen-bond jumps, and test of a two-state model.

Laage D, Thompson WH.

J Chem Phys. 2012 Jan 28;136(4):044513. doi: 10.1063/1.3679404.

PMID:
22299897
34.

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
35.

Water reorientation dynamics in the first hydration shells of F- and I-.

Boisson J, Stirnemann G, Laage D, Hynes JT.

Phys Chem Chem Phys. 2011 Nov 28;13(44):19895-901. doi: 10.1039/c1cp21834d. Epub 2011 Sep 13.

PMID:
21915404
36.

Non-monotonic dependence of water reorientation dynamics on surface hydrophilicity: competing effects of the hydration structure and hydrogen-bond strength.

Stirnemann G, Castrillón SR, Hynes JT, Rossky PJ, Debenedetti PG, Laage D.

Phys Chem Chem Phys. 2011 Nov 28;13(44):19911-7. doi: 10.1039/c1cp21916b. Epub 2011 Sep 6.

PMID:
21897944
37.

Water jump reorientation: from theoretical prediction to experimental observation.

Laage D, Stirnemann G, Sterpone F, Hynes JT.

Acc Chem Res. 2012 Jan 17;45(1):53-62. doi: 10.1021/ar200075u. Epub 2011 Jul 13.

PMID:
21749157
38.

Dynamics of water in concentrated solutions of amphiphiles: key roles of local structure and aggregation.

Stirnemann G, Sterpone F, Laage D.

J Phys Chem B. 2011 Mar 31;115(12):3254-62. doi: 10.1021/jp112001d. Epub 2011 Mar 8.

PMID:
21384808
39.

Reorientation and allied dynamics in water and aqueous solutions.

Laage D, Stirnemann G, Sterpone F, Rey R, Hynes JT.

Annu Rev Phys Chem. 2011;62:395-416. doi: 10.1146/annurev.physchem.012809.103503.

PMID:
21219140
40.

Water reorientation, hydrogen-bond dynamics and 2D-IR spectroscopy next to an extended hydrophobic surface.

Stirnemann G, Rossky PJ, Hynes JT, Laage D.

Faraday Discuss. 2010;146:263-81; discussion 283-98, 395-401.

PMID:
21043427
41.

Water hydrogen bond dynamics in aqueous solutions of amphiphiles.

Stirnemann G, Hynes JT, Laage D.

J Phys Chem B. 2010 Mar 4;114(8):3052-9. doi: 10.1021/jp9116886.

PMID:
20141150
42.

Water hydrogen-bond dynamics around amino acids: the key role of hydrophilic hydrogen-bond acceptor groups.

Sterpone F, Stirnemann G, Hynes JT, Laage D.

J Phys Chem B. 2010 Feb 11;114(5):2083-9. doi: 10.1021/jp9119793.

PMID:
20085364
43.
44.

Why water reorientation slows without iceberg formation around hydrophobic solutes.

Laage D, Stirnemann G, Hynes JT.

J Phys Chem B. 2009 Feb 26;113(8):2428-35. doi: 10.1021/jp809521t.

PMID:
19193030
45.

Echoes of a salty exchange.

Laage D, Hynes JT.

Proc Natl Acad Sci U S A. 2009 Jan 27;106(4):967-8. doi: 10.1073/pnas.0812306106. Epub 2009 Jan 21. No abstract available.

46.

On the molecular mechanism of water reorientation.

Laage D, Hynes JT.

J Phys Chem B. 2008 Nov 13;112(45):14230-42. doi: 10.1021/jp805217u. Epub 2008 Oct 23.

PMID:
18942871
47.

A randomized, open, parallel group, multicenter trial to investigate analgesic efficacy and safety of a new transdermal fentanyl patch compared to standard opioid treatment in cancer pain.

Kress HG, Von der Laage D, Hoerauf KH, Nolte T, Heiskanen T, Petersen R, Lundorff L, Sabatowski R, Krenn H, Rosland JH, Saedder EA, Jensen NH.

J Pain Symptom Manage. 2008 Sep;36(3):268-79. doi: 10.1016/j.jpainsymman.2007.10.023. Epub 2008 Jun 6.

48.

On the residence time for water in a solute hydration shell: application to aqueous halide solutions.

Laage D, Hynes JT.

J Phys Chem B. 2008 Jul 3;112(26):7697-701. doi: 10.1021/jp802033r. Epub 2008 May 30.

PMID:
18510295
49.

Photoinduced intramolecular charge transfer in push-pull polyenes: effects of solvation, electron-donor group, and polyenic chain length.

Akemann W, Laage D, Plaza P, Martin MM, Blanchard-Desce M.

J Phys Chem B. 2008 Jan 17;112(2):358-68. Epub 2007 Nov 13.

PMID:
17997542
50.

Reorientional dynamics of water molecules in anionic hydration shells.

Laage D, Hynes JT.

Proc Natl Acad Sci U S A. 2007 Jul 3;104(27):11167-72. Epub 2007 Jun 20.

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