Department of

Computational Biological Chemistry

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Refereed Journal Articles

2017

Towards a complete characterization of the δ-dispersion in dielectric spectroscopy of protein-water systems
D. Braun, M. Schmollngruber and O. Steinhauser PHYS. CHEM. CHEM. PHYS. (2017), DOI: 10.1039/C7CP05216B
Revival of the Intermolecular Nuclear Overhauser Effect for Mapping Local Protein Hydration Dynamics
D. Braun, M. Schmollngruber and O. Steinhauser J. PHYS. CHEM. LETT. (2017), 8, 3421
Thioglycolate-based task-specific ionic liquids: metal extraction abilities vs acute algal toxicity
Sonja Platzer, Raphlin Leyma, Sara Wolske, Wolfgang Kandioller, Esther Heid, Christian Schröder, Michael Schagerl, Regina Krachler, Franz Jirsa, Bernhard K. Keppler, J. HAZ. MAT. (2017), accepted
On the validity of linear response approximations regarding the solvation dynamics of polyatomic solutes
Esther Heid, Wanda Moser, C. Schröder, PHYS. CHEM. CHEM. PHYS. (2017), 19, 10940
ForConX - A forcefield conversion tool based on XML
V. Lesch, D. Diddens, C.E.S. Bernardes, B. Golub, A. Dequidt, V. Zeindlhofer, M. Sega, C. Schröder, J. COMP. CHEM. (2017), 38, 629
Computing converged free energy differences between representations of molecular systems
F.L. Kearns, P. S. Hudson, H.L. Woodcock, S. Boresch, J. COMP. CHEM. (2017)
Convergence of single-step free energy perturbation
S. Boresch, H.L. Woodcock, MOL. PHYS. (2017)
Computational analysis of the solvation of coffee ingredients in aqueous ionic liquid mixtures
Veronika Zeindlhofer, Diana Khlan, Katharina Bica and Christian Schröder, RSC Advances (2017), 7, 3495

2016

Evaluating the stability of pharmacophore features using molecular dynamics simulations
M. Wieder, U. Perricone, S. Boresch, T. Seidel, T. Langer, BIOCHEM. BIOPHYS. RES. COMMUN. (2016), 470, 685
Comparing pharmacophore models derived from crystal structures and from molecular dynamics simulations
M. Wieder, U. Perricone, T. Seidel, S. Boresch, T. Langer, Monatshefte (2016), 147, 553
Molecular dynamics analysis of the effect of electronic polarization on the structure and single-particle dynamics of mixtures of ionic liquids and lithium salts
V. Lesch, H. Montes-Campos, T. Mendez-Morales, L. J. Gallego, A. Heuer, C. Schröder and L. Varela,
J. CHEM. PHYS. (2016), 145, 204507
Combining non-equilibrium simulations and coarse-grained modelling allows for a fine-grained decomposition of solvation dynamics
M. Schmollngruber, D. Braun and O. Steinhauser, Phys. Chem. Chem. Phys. (2016), 18, 30954
Computational solvation dynamics of oxyquinolinium betaine linked to trehalose
Esther Heid and Christian Schröder, J. CHEM. PHYS. (2016), 145, 164507
Rotational Dynamics of Water Molecules near Biological Surfaces with Implications for Nuclear Quadrupole Relaxation
Daniel Braun, Michael Schmollngruber and Othmar Steinhauser, PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016), 18, 24620, DOI: 10.1039/C6CP04000D
Charged, dipolar soft matter systems from a combined microscopic-mesocopic viewpoint
Christian Schröder and Othmar Steinhauser, J. PHYS. CONDENS. MATTER (2016), 28, 344008
Surface-active ionic liquids in micellar catalysis: impact of anion selection on reaction rates in nucleophilic substitutions
Alice Cognigni, Peter Gärtner, Ronald Zirbs, Herwig Peterlik, Katharina Prochazka, Christian Schröder and Katharina Bica, PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016), 18, 13375
Additive polarizabilities in ionic liquids
Carlos E. S. Bernardes, Karina Shimizu, Jose Nuno Canongia Lopes, Philipp Marquetand, Esther Heid, Othmar Steinhauser and Christian Schröder, PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016), 18, 1665
Dielectric depolarisation and concerted collective dynamics in AOT reverse micelles with and without ubiquitin
Michael Schmollngruber, Daniel Braun and Othmar Steinhauser, PHYSICAL CHEMISTRY CHEMICAL PHYSICS accepted, DOI: 10.1039/C5CP07112G

2015

Intrinsic structure of the interface of partially miscible fluids: An application to ionic liquids
G. Hantal, M. Sega, S. Kantorovich, C. Schröder and M. Jorge, J. PHYS. CHEM. C (2015), 119: 28448
Orientational alignment of amyloidogenic proteins in pre-aggregated solutions
C. Schröder, O. Steinhauser, P. Sasisanker and H. Weingärtner, PHYSICAL REVIEW LETTERS (2015), 114: 128101
The intermolecular NOE is strongly influenced by dynamics
Daniel Braun and Othmar Steinhauser, PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015), 17: 8509
Comparing induced point-dipoles and Drude oscillators
M. Schmollngruber, V. Lesch, C. Schröder, A. Heuer, O. Steinhauser, PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015), 17: 14297
Amino alcohol-derived chiral ionic liquids: Structural investigations towards chiral recognition
M. Vasiloiu, I. Cervenka, P. Gärtner, M. Weil, C. Schröder and K. Bica, Tetrahedron: Asymmetry (2015), 26, 1069

2014

Dielectric and Terahertz Spectroscopy of Polarizable and Nonpolarizable Water Models: A Comparative Study
Marcello Sega and Christian Schröder , THE JOURNAL OF PHYSICAL CHEMISTRY A (2014), 119: 1539
Communication:: Kinetic and pairing contributions in the dielectric spectra of electrolyte solutions
M. Sega, S. S. Kantorovich, C. Holm and A. Arnold, THE JOURNAL OF CHEMICAL PHYSICS (2014), 140: 211101
On the collective network of ionic liquid/water mixtures. IV. Kinetic and rotational depolarisation
Christian Schröder, Marcello Sega, Michael Schmollngruber, Elias Gailberger, Daniel Braun, and Othmar Steinhauser, THE JOURNAL OF CHEMICAL PHYSICS (2014), 140: 204505
Pair dynamics and the intermolecular nuclear Overhauser effect (NOE) in liquids analysed by simulation and model theories: Application to an ionic liquid
Sonja Gabl, Christian Schroeder, Daniel Braun, Hermann Weingaertner, and Othmar Steinhauser, THE JOURNAL OF CHEMICAL PHYSICS (2014), 140: 184503
Dielectric spectra of ionic liquids and their conversion to solvation dynamics: a detailed computational analysis of polarizable systems
Michael Schmollngruber, Christian Schröder, and Othmar Steinhauser, PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014), 16(22):10999
Microscopic origin of the surface tension anomaly of water
Marcello Sega, George Horvai, Pal Jedlovszky, LANGMUIR (2014)
Multiscale Free Energy Simulations: An Efficient Method for Connecting Classical MD Simulations to QM or QM/MM Free Energies Using Non-Boltzmann Bennett Reweighting Schemes
Gerhard König, Phillip S. Hudson, Stefan Boresch, and H. Lee Woodcock, J. CHEM. THEORY COMPUT., 10(4):1406 (2014)
Transport and dielectric properties of water and the influence of coarse-graining: Comparing BMW, SPC/E, and TIP3P models
Daniel Braun, Stefan Boresch, and Othmar Steinhauser, THE JOURNAL OF CHEMICAL PHYSICS, 140(6):064107 (2014)

2013

Calculation of the Intrinsic Solvation Free Energy Profile of an Ionic Penetrant Across a Liquid/Liquid Interface with Computer Simulations
Maria Darvas, Miguel Jorge, M Natalia Dias Soeiro Cordeiro, Sofia Kantorovich, Marcello Sega, Pal Jedlovszky, JOURNAL OF PHYSICAL CHEMISTRY B , 117(50):16148 (2014)
Mesoscale structures at complex fluid–fluid interfaces: a novel lattice Boltzmann/molecular dynamics coupling
Marcello Sega, Mauro Sbragaglia, Sofia Sergeevna Kantorovich, Alexey Olegovich Ivanov, SOFT MATTER , 9(42):10092 (2013)
Regularization of the slip length divergence in water nanoflows by inhomogeneities at the Angstrom scale
Marcello Sega, Mauro Sbragaglia, Luca Biferale, Sauro Succi, SOFT MATTER , 9(35), 8526 (2014)
Polarization effects on the solvation dynamics of coumarin C153 in ionic liquids: Components and their cross-correlations
Michael Schmollngruber, Christian Schroeder, and Othmar Steinhauser, THE JOURNAL OF CHEMICAL PHYSICS, 138(20):204504 (2013)
The effect of Thole functions on the simulation of ionic liquids with point induced dipoles at various densities
Thomas Taylor, Michael Schmollngruber, Christian Schroeder, and Othmar Steinhauser, THE JOURNAL OF CHEMICAL PHYSICS, 138(20):204119 (2013)
Communication: Solvation and dielectric response in ionic liquids-Conductivity extension of the continuum model
X.-X. Zhang, C. Schroeder, and N. P. Ernsting, THE JOURNAL OF CHEMICAL PHYSICS, 138(11):111102 (2013)
Basic chiral ionic liquids: A novel strategy for acid-free organocatalysis
Maria Vasiloiu, Daniel Rainer, Peter Gaertner, Christian Reichel, Christian Schroeder, and Katharina Bica, CATALYSIS TODAY, 200:80-86 (2013)
Exploring ionic liquid-biomass interactions: towards the improved isolation of shikimic acid from star anise pods
Ronald Zirbs, Katharina Strassl, Peter Gaertner, Christian Schroeder, and Katharina Bica, RSC ADVANCES, 3(48):26010-26016 (2013)
Polarisabilities of alkylimidazolium ionic liquids
Katharina Bica, Maggel Deetlefs, Christian Schroeder, and Kenneth R. Seddon, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15(8):2703-2711 (2013)
From Short-Range to Long-Range Intermolecular NOEs in Ionic Liquids: Frequency Does Matter
Sonja Gabl, Othmar Steinhauser, and Hermann Weingaertner, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 52(35):9242-9246 (2013)
Comparison of thermodynamic integration and Bennett's acceptance ratio for calculating relative protein-ligand binding free energies
Anita de Ruiter, Stefan Boresch, and Chris Oostenbrink, JOURNAL OF COMPUTATIONAL CHEMISTRY, 34(12):1024-1034 (2013)
Absolute Hydration Free Energies of Blocked Amino Acids: Implications for Protein Solvation and Stability
Gerhard Koenig, Stefan Bruckner, and Stefan Boresch, BIOPHYSICAL JOURNAL, 104(2):453-462 (2013)

2012

Hydrated Ionic Liquids with and without Solute: The Influence of Water Content and Protein Solutes
Michael Haberler, Christian Schroeder, and Othmar Steinhauser, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8(10):3911-3928 (2012)
Computational studies of ionic liquids: Size does matter and time too
Sonja Gabl, Christian Schroeder, and Othmar Steinhauser, THE JOURNAL OF CHEMICAL PHYSICS, 137(9):094501 (2012)
Micellar catalysis in aqueous-ionic liquid systems
Katharina Bica, Peter Gaertner, Philipp J. Gritsch, Anna K. Ressmann, Christian Schroeder, and Ronald Zirbs, CHEMICAL COMMUNICATIONS, 48(41):5013-5015 (2012)
Comparing reduced partial charge models with polarizable simulations of ionic liquids
Christian Schroeder, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14(9):3089-3102 (2012)
Enhanced Sampling in Free Energy Calculations: Combining SGLD with the Bennett's Acceptance Ratio and Enveloping Distribution Sampling Methods
Gerhard Koenig, Benjamin T. Miller, Stefan Boresch, Xiongwu Wu, and Bernard R. Brooks, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8(10):3650-3662 (2012)

2011

Collective translational motions and cage relaxations in molecular ionic liquids
Christian Schroeder, THE JOURNAL OF CHEMICAL PHYSICS, 135(2):024502 (2011)
Solvation studies of a zinc finger protein in hydrated ionic liquids
Michael Haberler, Christian Schroeder, and Othmar Steinhauser, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13(15):6924-6938 (2011)
The influence of polarizability on the dielectric spectrum of the ionic liquid 1-ethyl-3-methylimidazolium triflate
Christian Schroeder, Thomas Sonnleitner, Richard Buchner, and Othmar Steinhauser, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13(26):12240-12248 (2011)
On the influence of hydrated ionic liquids on the dynamical structure of model proteins: a computational study
Michael Haberler and Othmar Steinhauser, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13(40):17994-18004 (2011)
Avoiding the van der Waals Endpoint Problem Using Serial Atomic Insertion
Stefan Boresch and Stefan Bruckner, JOURNAL OF COMPUTATIONAL CHEMISTRY, 32(11):2449-2458 (2011)
Efficiency of Alchemical Free Energy Simulations. II. Improvements for Thermodynamic Integration
Stefan Bruckner and Stefan Boresch, JOURNAL OF COMPUTATIONAL CHEMISTRY, 32(7):1320-1333 (2011)
Non-Boltzmann Sampling and Bennett's Acceptance Ratio Method: How to Profit from Bending the Rules
Gerhard König and Stefan Boresch, JOURNAL OF COMPUTATIONAL CHEMISTRY, 32(6):1082-1090 (2011)

2010

Simulating polarizable molecular ionic liquids with Drude oscillators
Christian Schröder and Othmar Steinhauser, THE JOURNAL OF CHEMICAL PHYSICS, 133(15):154511 (2010)
Using fit functions in computational dielectric spectroscopy
Christian Schröder and Othmar Steinhauser, THE JOURNAL OF CHEMICAL PHYSICS, 132(24):244109 (2010)
Global and local Voronoi analysis of solvation shells of proteins
Gregor Neumayr, Tibor Rudas, and Othmar Steinhauser, THE JOURNAL OF CHEMICAL PHYSICS, 133(8):084108 (2010)

2009

Molecular Dynamics Simulation of Heat Conduction through a Molecular Chain
Christian Schröder, Vyacheslav Vikhrenko, and Dirk Schwarzer, JOURNAL OF PHYSICAL CHEMISTRY A, 113(51):14039-14051 (2009)
Relaxation of Voronoi shells in hydrated molecular ionic liquids
G. Neumayr, C. Schröder, and O. Steinhauser, THE JOURNAL OF CHEMICAL PHYSICS, 131(17):174509 (2009)
On the dielectric conductivity of molecular ionic liquids
Christian Schröder and Othmar Steinhauser, THE JOURNAL OF CHEMICAL PHYSICS, 131(11):114504 (2009)
On the collective network of ionic liquid/water mixtures. III. Structural analysis of ionic liquids on the basis of Voronoi decomposition
C. Schröder, G. Neumayr, and O. Steinhauser, THE JOURNAL OF CHEMICAL PHYSICS, 130(19):194503 (2009)
Unorthodox Uses of Bennett's Acceptance Ratio Method
Gerhard Koenig, Stefan Bruckner, and Stefan Boresch, JOURNAL OF COMPUTATIONAL CHEMISTRY, 30(11):1712-1718 (2009)
CHARMM: The Biomolecular Simulation Program
B. R. Brooks, C. L. Brooks III, A. D. Mackerell jr., L. Nilsson, R. j. Petrella, B. Roux, Y. Won, G. Archontis, C. Bartels, S. Boresch, A. Caflisch, L. Caves, Q. Cui, A. R. Dinner, M. Feig, S. Fischer, J. Gao, M. Hodoscek, W. Im, K. Kuczera, T. Lazaridis, J. Ma, V. Ovchinnikov, E. Paci, R. W. Pastor, C. B. Post, J. Z. Pu, M. Schaefer, B. Tidor, R. M. Venable, H. L. Woodcock, X. Wu, W. Yang, D. M. York, and M. Karplus, JOURNAL OF COMPUTATIONAL CHEMISTRY, 30(10, SI):1545-1614 (2009)
Hydration Free Energies of Amino Acids: Why Side Chain Analog Data Are Not Enough
Gerhard Koenig and Stefan Boresch, JOURNAL OF PHYSICAL CHEMISTRY B, 113(26):8967-8974 (2009)

2008

On the collective network of ionic liquid/water mixtures. II. Decomposition and interpretation of dielectric spectra
C. Schröder, J. Hunger, A. Stoppa, R. Buchner, and O. Steinhauser, THE JOURNAL OF CHEMICAL PHYSICS, 129(18):184501 (2008)
The influence of electrostatic forces on the structure and dynamics of molecular ionic liquids
C. Schröder and O. Steinhauser, THE JOURNAL OF CHEMICAL PHYSICS, 128(22):224503 (2008)
On the computation and contribution of conductivity in molecular ionic liquids
C. Schröder, M. Haberler, and O. Steinhauser, THE JOURNAL OF CHEMICAL PHYSICS, 128(13):134501 (2008)
Analysis of key parameters for molecular dynamics of pMHC molecules
Ulrich Omasits, Bernhard Knapp, Martin Neumann, Othmar Steinhauser, Hannes Stockinger, Rene Kobler, and Wolfgang Schreiner, MOLECULAR SIMULATION, 34(8):781-793 (2008)

2007

On the collective network of ionic liquid/water mixtures. I. Orientational structure
C. Schroeder, T. Rudas, G. Neumayr, S. Benkner, and O. Steinhauser, THE JOURNAL OF CHEMICAL PHYSICS, 127(23):234503 (2007)
Impact of anisotropy on the structure and dynamics of ionic liquids: A computational study of 1-butyl-3-methyl-imidazolium trifluoroacetate
C. Schroeder, T. Rudas, G. Neumayr, W. Gansterer, and O. Steinhauser, THE JOURNAL OF CHEMICAL PHYSICS, 127(4):044505 (2007)
Collective rotational dynamics in ionic liquids: A computational and experimental study of 1-butyl-3-methyl-imidazolium tetrafluoroborate
C. Schroeder, C. Wakai, H. Weingaertner, and O. Steinhauser, THE JOURNAL OF CHEMICAL PHYSICS, 126(8):084511 (2007)
Single molecule pulling with large time steps
Harald Oberhofer, Christoph Dellago, and Stefan Boresch, PHYSICAL REVIEW E, 75(6, 1):061106 (2007)
A molecular dynamics study of WPD-loop flexibility in PTP1B
Shina caroline Lynn kamerlin, Robert Rucker, and Stefan Boresch, BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS, 356(4):1011-1016 (2007)

2006

Simulation studies of ionic liquids: Orientational correlations and static dielectric properties
C. Schroeder, T. Rudas, and O. Steinhauser, THE JOURNAL OF CHEMICAL PHYSICS, 125(24):244506 (2006)
Simulation studies of the protein-water interface. II. Properties at the mesoscopic resolution
T. Rudas, C. Schroeder, S. Boresch, and O. Steinhauser, THE JOURNAL OF CHEMICAL PHYSICS, 124(23):234908 (2006)
Simulation studies of the protein-water interface. I. Properties at the molecular resolution
C. Schroeder, T. Rudas, S. Boresch, and O. Steinhauser, THE JOURNAL OF CHEMICAL PHYSICS, 124(23):234907 (2006)
A targeted molecular dynamics study of WPD loop movement in PTP1B
Scl Kamerlin, R Rucker, and S Boresch, BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS, 345(3):1161-1166 (2006)

2005

Alchemical free energy calculations and multiple conformational substates
M Leitgeb, C Schroder, and S Boresch, THE JOURNAL OF CHEMICAL PHYSICS, 122(8):084109 (2005)
Comparative models of GABA(A) receptor extracellular and transmembrane domains: Important insights in pharmacology and function
M Ernst, S Bruckner, S Boresch, and W Sieghart, MOLECULAR PHARMACOLOGY, 68(5):1291-1300 (2005)
Unexpected relative aqueous solubilities of a phosphotyrosine analogue and two phosphonate derivatives
S Boresch, M Leitgeb, A Beselman, and Ad Mackerell, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 127(13):4640-4648 (2005)

2004

Intramolecular vibrational energy redistribution in bridged azulene-anthracene compounds: Ballistic energy transport through molecular chains
D Schwarzer, P Kutne, C Schroder, and J Troe, THE JOURNAL OF CHEMICAL PHYSICS, 121(4):1754-1764 (2004)
A molecular dynamics study of the dielectric properties of aqueous solutions of alanine and alanine dipeptide
S Boresch, M Willensdorfer, and O Steinhauser, THE JOURNAL OF CHEMICAL PHYSICS, 120(7):3333-3347 (2004)

2003

Absolute binding free energies: A quantitative approach for their calculation
S Boresch, F Tettinger, M Leitgeb, and M Karplus, JOURNAL OF PHYSICAL CHEMISTRY B, 107(35):9535-9551 (2003)
Comparative modeling of GABA(A) receptors: Limits, insights, future developments
M Ernst, D Brauchart, S Boresch, and W Sieghart, NEUROSCIENCE, 119(4):933-943 (2003)

2002

Intramolecular vibrational redistribution and energy relaxation in solution: A molecular dynamics approach
G Kab, C Schroder, and D Schwarzer, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 4(2):271-278 (2002)

2001

Quantum yields for the photodissociation of iodine in compressed liquids and supercritical fluids
D Schwarzer, J Schroeder, and C Schroder, ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS, 215(2):183-195 (2001)
Making use of Connolly's molecular surface program in the isodensity adapted polarizable continuum model
S Hofinger and O Steinhauser, THE JOURNAL OF CHEMICAL PHYSICS, 115(23):10636-10646 (2001)
The dielectric self-consistent field method. I. Highways, byways, and illustrative results
S Boresch and O Steinhauser, THE JOURNAL OF CHEMICAL PHYSICS, 115(23):10780-10792 (2001)
The dielectric self-consistent field method. II. Application to the study of finite range effects
S Boresch and O Steinhauser, THE JOURNAL OF CHEMICAL PHYSICS, 115(23):10793-10807 (2001)
Dielectric spectroscopy in aqueous solutions of oligosaccharides: Experiment meets simulation
H Weingaertner, A Knocks, S Boresch, P Hochtl, and O Steinhauser, THE JOURNAL OF CHEMICAL PHYSICS, 115(3):1463-1472 (2001)

2000

Studying the dielectric properties of a protein solution by computer simulation
S Boresch, P Hochtl, and O Steinhauser, JOURNAL OF PHYSICAL CHEMISTRY B, 104(36):8743-8752 (2000)
Dielectric properties of glucose and maltose solutions
P Hochtl, S Boresch, and O Steinhauser, THE JOURNAL OF CHEMICAL PHYSICS, 112(22):9810-9821 (2000)
Influence of the treatment of electrostatic interactions on the results of free energy calculations of dipolar systems
M Brunsteiner and S Boresch, THE JOURNAL OF CHEMICAL PHYSICS, 112(16):6953-6955 (2000)

1999

A molecular dynamics simulation study of the unfolding of barnase induced by reaction field perturbation
S Ringhofer, H Schreiber, and O Steinhauser, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 1(18):4355-4370 (1999)
Towards a better description and understanding of biomolecular solvation
S Boresch, S Ringhofer, P Hochtl, and O Steinhauser, BIOPHYSICAL CHEMISTRY, 78(1-2):43-68 (1999)
X-ray structure and conformational dynamics of the HIV-1 protease in complex with the inhibitor SDZ283-910: Agreement of time-resolved spectroscopy and molecular dynamics simulations
S Ringhofer, J Kallen, R Dutzler, A Billich, Ajwg Visser, D Scholz, O Steinhauser, H Schreiber, M Auer, and Aj Kungl, JOURNAL OF MOLECULAR BIOLOGY, 286(4):1147-1159 (1999)
The role of bonded terms in free energy simulations: 1. Theoretical analysis
S Boresch and M Karplus, JOURNAL OF PHYSICAL CHEMISTRY A, 103(1):103-118 (1999)

1998

Rationalization of the dielectric properties of common three-site water models in terms of their force field parameters
P Hochtl, S Boresch, W Bitomsky, and O Steinhauser, THE JOURNAL OF CHEMICAL PHYSICS, 109(12):4927-4937 (1998)

1997

The frequency-dependent conductivity of a saturated solution of ZnBr2 in water: A molecular dynamics simulation
G Loffler, H Schreiber, and O Steinhauser, THE JOURNAL OF CHEMICAL PHYSICS, 107(8):3135-3143 (1997)
Calculation of the dielectric properties of a protein and its solvent: Theory and a case study
G Loffler, H Schreiber, and O Steinhauser, JOURNAL OF MOLECULAR BIOLOGY, 270(3):520-534 (1997)
Presumed versus real artifacts of the Ewald summation technique: The importance of dielectric boundary conditions
S Boresch and O Steinhauser, BERICHTE DER BUNSEN-GESELLSCHAFT-PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 101(7):1019-1029 (1997)
The temperature-dependence of hydrophobic association in water. Pair versus bulk hydrophobic interactions
S Ludemann, R Abseher, H Schreiber, and O Steinhauser, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 119(18):4206-4213 (1997)

1996

The influence of a protein on water dynamics in its vicinity investigated by molecular dynamics simulation
R Abseher, H Schreiber, and O Steinhauser, PROTEINS-STRUCTURE FUNCTION AND GENETICS, 25(3):366-378 (1996)
Static and dynamic structural analysis of a saturated solution of ZnBr2 in water: Anomalous x-ray diffraction and molecular dynamics simulations
G Loffler, T Mager, C Gerner, H Schreiber, H Bertagnolli, and O Steinhauser, THE JOURNAL OF CHEMICAL PHYSICS, 104(18):7239-7248 (1996)
The influence of temperature on pairwise hydrophobic interactions of methane-like particles: A molecular dynamics study of free energy
S Ludemann, H Schreiber, R Abseher, and O Steinhauser, THE JOURNAL OF CHEMICAL PHYSICS, 104(1):286-295 (1996)
Influence of inhibitor binding on HIV-1 protease dynamics
S Ringhofer, R Dutzler, J Kallen, P Andrew, A Visser, A Billich, D Scholz, H Gstach, O Steinhauser, H Schreiber, M Auer, and A Kungl, PROGRESS IN BIOPHYSICS & MOLECULAR BIOLOGY, 65(1):PA309 (1996)
The Jacobian factor in free energy simulations
S Boresch and M Karplus, THE JOURNAL OF CHEMICAL PHYSICS, 105(12):5145-5154 (1996)

1995

NMR cross-relaxation investigated by molecular-dynamics simulation - a case-study of ubiquitin in solution
R Abseher, S Ludemann, H Schreiber, and O Steinhauser, JOURNAL OF MOLECULAR BIOLOGY, 249(3):604-624 (1995)
The meaning of component analysis - decomposition of the free-energy in terms of specific interactions
S Boresch and M Karplus, JOURNAL OF MOLECULAR BIOLOGY, 254(5):801-807 (1995)

1994

Computer-simulation as a tool to analyze neutron-scattering experiments - water at supercritical temperatures
G Loffler, H Schreiber, and O Steinhauser, BERICHTE DER BUNSEN-GESELLSCHAFT-PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 98(12):1575-1578 (1994)
Influence of molecular-motion on the accuracy of nmr-derived distances - a molecular-dynamics study of 2 solvated model peptides
R Abseher, S Ludemann, H Schreiber, and O Steinhauser, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 116(9):4006-4018 (1994)
Free-energy simulations - the meaning of the individual contributions from a component analysis
S Boresch, G Archontis, and M Karplus, PROTEINS-STRUCTURE FUNCTION AND GENETICS, 20(1):25-33 (1994)

1992

Taming cutoff induced artifacts in molecular-dynamics studies of solvated polypeptides - the reaction field method
H Schreiber and O Steinhauser, JOURNAL OF MOLECULAR BIOLOGY, 228(3):909-923 (1992)
Molecular-dynamics studies of solvated polypeptides - why the cutoff scheme does not work
H Schreiber and O Steinhauser, CHEMICAL PHYSICS, 168(1):75-89 (1992)
Cutoff size does strongly influence molecular-dynamics results on solvated polypeptides
H Schreiber and O Steinhauser, BIOCHEMISTRY, 31(25):5856-5860 (1992)
Parallel molecular-dynamics of biomolecules
H Schreiber, O Steinhauser, and P Schuster, PARALLEL COMPUTING, 18(5):557-573 (1992)

1990

The effect of density variation on the structure of liquid-hydrogen chloride - a monte-carlo study
O Steinhauser, S Boresch, and H Bertagnolli, THE JOURNAL OF CHEMICAL PHYSICS, 93(4):2357-2363 (1990)

1988

The binary-system benzene-hexafluorobenzene studied by ssoz theory and computer-simulation .2. the structure of the pure components
O Steinhauser and I Hausleithner, BERICHTE DER BUNSEN-GESELLSCHAFT-PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 92(7):781-792 (1988)

1987

The binary-system benzene hexafluorobenzene studied by ssoz theory and computer-simulation .1. the charge symmetry model
O Steinhauser, I Hausleithner, and H Bertagnolli, CHEMICAL PHYSICS, 111(3):371-387 (1987)

1985

Symmetry reduction of the rism equation
H Bertagnolli, I Hausleithner, and O Steinhauser, CHEMICAL PHYSICS LETTERS, 116(6):465-470 (1985)

1984

Computer-simulation and the dielectric-constant of polarizable polar systems
M Neumann and O Steinhauser, CHEMICAL PHYSICS LETTERS, 106(6):563-569 (1984)
Consistent calculation of the static and frequency-dependent dielectric-constant in computer-simulations
M Neumann, O Steinhauser, and Gs Pawley, MOLECULAR PHYSICS, 52(1):97-113 (1984)

1983

On the orientational structure and dielectric-properties of water - a comparison of st2 and mcy potential
O Steinhauser, BERICHTE DER BUNSEN-GESELLSCHAFT-PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 87(2):128-142 (1983)
On the dielectric theory and computer-simulation of water
O Steinhauser, CHEMICAL PHYSICS, 79(3):465-482 (1983)
On the calculation of the frequency-dependent dielectric-constant in computer-simulations
M Neumann and O Steinhauser, CHEMICAL PHYSICS LETTERS, 102(6):508-513 (1983)
On the calculation of the dielectric-constant using the ewald-kornfeld tensor
M Neumann and O Steinhauser, CHEMICAL PHYSICS LETTERS, 95(4-5):417-422 (1983)

1982

The continuum analog of multipolar lattice sums
O Steinhauser, BERICHTE DER BUNSEN-GESELLSCHAFT-PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 86(4):335-338 (1982)
On the structure and dynamics of liquid benzene
O Steinhauser, CHEMICAL PHYSICS, 73(1-2):155-167 (1982)
Computer-simulation of polar liquids - the influence of molecular shape
O Steinhauser, MOLECULAR PHYSICS, 46(4):827-837 (1982)
Reaction field simulation of water
O Steinhauser, MOLECULAR PHYSICS, 45(2):335-348 (1982)

1981

Invariant expansion coefficients of the molecular pair correlation-function of zx4-systems
O Steinhauser and H Bertagnolli, BERICHTE DER BUNSEN-GESELLSCHAFT-PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 85(1):45-52 (1981)
Single-particle dynamics of liquid carbon-disulfide
O Steinhauser, CHEMICAL PHYSICS LETTERS, 82(1):153-157 (1981)
Pair correlation-functions of liquid ccl4 - a comparison between statistical mechanical theories and computer-simulation
O Steinhauser and H Bertagnolli, ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-WIESBADEN, 124(1):33-43 (1981)

1980

Structure and dynamics of liquid carbon-tetrachloride - a molecular-dynamics study
O Steinhauser and M Neumann, MOLECULAR PHYSICS, 40(1):115-128 (1980)
Influence of boundary-conditions used in machine simulations on the structure of polar systems
M Neumann and O Steinhauser, MOLECULAR PHYSICS, 39(2):437-454 (1980)

1979

Solvation of large dipoles - molecular-dynamics study .2.
M Neumann, Fj Vesely, O Steinhauser, and P Schuster, MOLECULAR PHYSICS, 37(6):1725-1743 (1979)
Structure of liquid carbon-disulfide - molecular-dynamics study
O Steinhauser and M Neumann, MOLECULAR PHYSICS, 37(6):1921-1939 (1979)

1978

Solvation of large dipoles .1. molecular-dynamics study
M Neumann, Fj Vesely, O Steinhauser, and P Schuster, MOLECULAR PHYSICS, 35(3):841-855 (1978)

1977

Multipole expansion of diatomic overlap .2. application to some diatomic and polyatomic-molecules
O Steinhauser and P Schuster, THEORETICA CHIMICA ACTA, 46(3):157-164 (1977)
Multipole expansion of diatomic overlap .1. method and its application to lih, li2 and n2
O Steinhauser and P Schuster, THEORETICA CHIMICA ACTA, 45(2):147-156 (1977)

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Conference Proceedings

2008

Grid services for parallel molecular dynamics with NAMD and CHARMM
Siegfried Benkner, Christian Schroeder, Maria Lucka, and Othmar Steinhauser, in COMPUTATIONAL SCIENCE AND ITS APPLICATIONS - ICCSA 2008, PT 1, PROCEEDINGS. (2008)

1999

Performance analysis and derived parallelization strategy for a SCF program at the Hartree Fock level
S Hofinger, O Steinhauser, and P Zinterhof, in PARALLEL COMPUTATION. (1999)

1995

Biomolecular simulation
O Steinhauser, in EUROSIM `95 SIMULATION CONGRESS. (1995)

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Book Chapters

Proteins in ionic liquids: Current status of experiments and simulations
in "Topics in Current Chemistry: Ionic liquids II" edited by B. Kirchner (2016)
C. Schröder
Methods for efficiently and accurately computing quantum mechanical free energies for enzyme catalysis
in "Methods in Enzymology" edited by G.A. Voth (2016)
F.L. Kearns, P.S. Hudson, S. Boresch, H.L. Woodcook
General review of ionic liquids and their properties
in "Analytical applications of ionic liquids" (World Scientific) edited by M. Koel (2016
C. Schröder
Computational dielectric spectroscopy of charged, dipolar systems
in "Computational spectroscopy" (Wiley-VCH, ISBN: 978-3-527-32649-5) edited by J. Grunenberg (2010)
C. Schröder and O. Steinhauser

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Reviewing activities of our permanent staff

The following lists are ranked according to the number of written reviews.

Funding agencies

  • DFG (Germany)
  • NSF (US)
  • ANR (France)
  • SNF (Switzerland)

Journals

  • J. Chem. Phys.
  • Phys. Chem. Chem. Phys.
  • J. Phys. Chem. B
  • J. Comput. Theor. Chem.
  • Monatshefte
  • J. Phys. Chem. A
  • J. Am. Chem. Soc.
  • Phys. Rev. Lett.
  • Fluid Phase Equil.

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Imprint: (as stipulated by austrian law, MedienG 2005): O. Steinhauser / S. Boresch, Institut für Computergestützte Biologische Chemie, Währinger Strasse 17, 1090 Wien, Austria