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1

Specific Ion Effects at Protein Surfaces: A Molecular Dynamics Study of Bovine Pancreatic Trypsin Inhibitor and Horseradish Peroxidase in Selected Salt Solutions

Vrbka, Luboš, Jungwirth, Pavel, Bauduin, Pierre, Touraud, Didier, Kunz, Werner

Journal:

Journal of Physical Chemistry B

Year:

2006

Language:

english

File:

PDF, 461 KB

english, 2006

2

Specificity of Ion−Protein Interactions: Complementary and Competitive Effects of Tetrapropylammonium, Guanidinium, Sulfate, and Chloride Ions

Mason, Philip E., Dempsey, Christopher E., Vrbka, Luboš, Heyda, Jan, Brady, John W., Jungwirth, Pavel

Journal:

Journal of Physical Chemistry B

Year:

2009

Language:

english

File:

PDF, 796 KB

english, 2009

3

Monitoring Ice Nucleation in Pure and Salty Water via High-Speed Imaging and Computer Simulations

Bauerecker, Sigurd, Ulbig, Peter, Buch, Victoria, Vrbka, Luboš, Jungwirth, Pavel

Journal:

The Journal of Physical Chemistry C

Year:

2008

Language:

english

File:

PDF, 1.93 MB

english, 2008

4

Effect of bromide on the interfacial structure of aqueous tetrabutylammonium iodide: Photoelectron spectroscopy and molecular dynamics simulations

Bernd Winter, Ramona Weber, Ingolf V. Hertel, Manfred Faubel, Luboš Vrbka, Pavel Jungwirth

Journal:

Chemical Physics Letters

Year:

2005

Language:

english

File:

PDF, 399 KB

english, 2005

5

Ion specific effects of sodium and potassium on the catalytic activity of HIV-1 protease

Heyda, Jan, Pokorná, Jana, Vrbka, Luboš, Vácha, Robert, Jagoda-Cwiklik, Barbara, Konvalinka, Jan, Jungwirth, Pavel, Vondrášek, Jiří

Journal:

Physical Chemistry Chemical Physics

Year:

2009

Language:

english

File:

PDF, 1.20 MB

english, 2009

6

Interior and Interfacial Aqueous Solvation of Benzene Dicarboxylate Dianions and Their Methylated Analogues: A Combined Molecular Dynamics and Photoelectron Spectroscopy Study

Minofar, Babak, Vrbka, Luboš, Mucha, Martin, Jungwirth, Pavel, Yang, Xin, Wang, Xue-Bin, Fu, You-Jun, Wang, Lai-Sheng

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 862 KB

english, 2005

7

Ionic force field optimization based on single-ion and ion-pair solvation properties

Fyta, Maria, Kalcher, Immanuel, Dzubiella, Joachim, Vrbka, Luboš, Netz, Roland R.

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 634 KB

english, 2010

8

Specific Ion Binding to Nonpolar Surface Patches of Proteins

Lund, Mikael, Vrbka, Luboš, Jungwirth, Pavel

Journal:

Journal of the American Chemical Society

Year:

2008

Language:

english

File:

PDF, 242 KB

english, 2008

9

Propensity of soft ions for the air/water interface

Lubos Vrbka, Martin Mucha, Babak Minofar, Pavel Jungwirth, Eric C. Brown, Douglas J. Tobias

Journal:

Current Opinion in Colloid & Interface Science

Year:

2004

Language:

english

File:

PDF, 1.23 MB

english, 2004

10

Molecular dynamics simulations of freezing of water and salt solutions

Luboš Vrbka, Pavel Jungwirth

Journal:

Journal of Molecular Liquids

Year:

2007

Language:

english

File:

PDF, 1.39 MB

english, 2007

11

Computer Modeling and Simulations on Flexible Bifunctional Systems: Intramolecular Energy Transfer Implications †

Vrbka, Luboš, Klán, Petr, Kríz, Zdeněk, Koca, Jaroslav, Wagner, Peter J.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 456 KB

english, 2003

12

Counter-Ion Effects and Interfacial Properties of Aqueous Tetrabutylammonium Halide Solutions

Vrbka, Lubo?, Jungwirth, Pavel

Journal:

Australian Journal of Chemistry

Year:

2004

Language:

english

File:

PDF, 999 KB

english, 2004

13

Specific ion adsorption at the air/water interface: The role of hydrophobic solvation

Dominik Horinek, Alexander Herz, Lubos Vrbka, Felix Sedlmeier, Shavkat I. Mamatkulov, Roland R. Netz

Journal:

Chemical Physics Letters

Year:

2009

Language:

english

File:

PDF, 2.39 MB

english, 2009

14

Ion-specific thermodynamics of multicomponent electrolytes: A hybrid HNC/MD approach

Vrbka, Luboš, Lund, Mikael, Kalcher, Immanuel, Dzubiella, Joachim, Netz, Roland R., Kunz, Werner

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 710 KB

english, 2009

15

Aqueous Ionic and Complementary Zwitterionic Soluble Surfactants: Molecular Dynamics Simulations and Sum Frequency Generation Spectroscopy of the Surfaces

Petrov, Michal, Minofar, Babak, Vrbka, Luboš, Jungwirth, Pavel, Koelsch, Patrick, Motschmann, Hubert

Journal:

Year:

2006

Language:

english

File:

PDF, 509 KB

english, 2006

16

Molecular Structure of Surface-Active Salt Solutions: Photoelectron Spectroscopy and Molecular Dynamics Simulations of Aqueous Tetrabutylammonium Iodide †

Winter, Bernd, Weber, Ramona, Schmidt, Philipp M., Hertel, Ingolf V., Faubel, Manfred, Vrbka, Luboš, Jungwirth, Pavel

Journal:

Journal of Physical Chemistry B

Year:

2004

Language:

english

File:

PDF, 409 KB

english, 2004

17

Brine Rejection from Freezing Salt Solutions: A Molecular Dynamics Study

Vrbka, Luboš, Jungwirth, Pavel

Journal:

Physical Review Letters

Year:

2005

Language:

english

File:

PDF, 1.21 MB

english, 2005

18

Effect of Surface Pollution on Homogeneous Ice Nucleation: A Molecular Dynamics Study

Pluhařová, Eva, Vrbka, Luboš, Jungwirth, Pavel

Journal:

The Journal of Physical Chemistry C

Year:

2010

Language:

english

File:

PDF, 4.64 MB

english, 2010

19

Homogeneous Freezing of Water Starts in the Subsurface

Vrbka, Luboš, Jungwirth, Pavel

Journal:

Journal of Physical Chemistry B

Year:

2006

Language:

english

File:

PDF, 511 KB

english, 2006

20

Selected biologically relevant ions at the air/water interface: A comparative molecular dynamics study

Tomáš Hrobárik, Luboš Vrbka, Pavel Jungwirth

Journal:

Biophysical Chemistry

Year:

2006

Language:

english

File:

PDF, 341 KB

english, 2006

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