D. Tobias

发表

Statistical clustering techniques for the analysis of long molecular dynamics trajectories: analysis of 2.2-ns trajectories of YPGDV.

C. Brooks, C. Brooks, M. E. Karpen, 1993, Biochemistry.

Thermodynamics and mechanism of alpha helix initiation in alanine and valine peptides.

C. Brooks, D. Tobias, 1991, Biochemistry.

Hot and crowded: new insights into the dynamics of thermophilic enzymes from multiscale modeling.

D. Tobias, M. Heyden, 2011, Biophysical journal.

Constant pressure and temperature molecular dynamics simulation of a fully hydrated liquid crystal phase dipalmitoylphosphatidylcholine bilayer.

M. Klein, D. Tobias, K. Tu, 1995, Biophysical journal.

Update of the CHARMM all-atom additive force field for lipids: validation on six lipid types.

Alexander D. MacKerell, Jeffery B. Klauda, D. Tobias, 2010, The journal of physical chemistry. B.

Arginine in Membranes: The Connection Between Molecular Dynamics Simulations and Translocon-Mediated Insertion Experiments

Douglas J. Tobias, Andreas Bernsel, Gunnar von Heijne, 2010, The Journal of Membrane Biology.

Interface connections of a transmembrane voltage sensor.

G. von Heijne, D. Tobias, S. White, 2005, Proceedings of the National Academy of Sciences of the United States of America.

Constant pressure molecular dynamics algorithms

M. Klein, D. Tobias, G. Martyna, 1994 .

Proton-coupled dynamics in lactose permease.

Ana-Nicoleta Bondar, D. Tobias, S. White, 2012, Structure.

Coincidence of dynamical transitions in a soluble protein and its hydration water: direct measurements by neutron scattering and MD simulations.

D. Tobias, G. Zaccai, A. Paciaroni, 2008, Journal of the American Chemical Society.

Nanosecond time scale folding dynamics of a pentapeptide in water.

C. Brooks, J. Mertz, D. Tobias, 1991, Biochemistry.

Investigation of Interfacial and Bulk Dissociation of HBr, HCl, and HNO3 Using Density Functional Theory-Based Molecular Dynamics Simulations

D. Tobias, C. Mundy, M. Baer, 2014 .

Molecular dynamics simulations of a protein in the canonical ensemble

Glenn J. Martyna, Douglas J. Tobias, Michael L. Klein, 1993 .

Coupling between the voltage-sensing and pore domains in a voltage-gated potassium channel.

D. Tobias, S. White, J. A. Freites, 2012, Biochimica et biophysica acta.

Down-state model of the voltage-sensing domain of a potassium channel.

D. Tobias, S. White, J. A. Freites, 2010, Biophysical journal.

Microscopic wetting of mixed self-assembled monolayers: a molecular dynamics study.

D. Tobias, M. Roeselová, Milán Szöri, 2009, The journal of physical chemistry. B.

Electrostatics calculations: recent methodological advances and applications to membranes.

D. Tobias, D J Tobias, Douglas J. Tobias, 2001, Current opinion in structural biology.

Molecular dynamics simulations of supported phospholipid/alkanethiol bilayers on a gold(111) surface.

M. Klein, D. Tobias, K. Tu, 1999, Biophysical journal.

Insights on small molecule binding to the Hv1 proton channel from free energy calculations with molecular dynamics simulations

Victoria T. Lim, D. Mobley, D. Tobias, 2020, Scientific Reports.

Insights on small molecule binding to the Hv1 proton channel from free energy calculations with molecular dynamics simulations

D. Mobley, D. Tobias, J. A. Freites, 2020, Scientific Reports.

Experimental and theoretical studies of the interaction of gas phase nitric acid and water with a self-assembled monolayer.

D. Tobias, B. Finlayson‐Pitts, A. C. Stern, 2013, Physical chemistry chemical physics : PCCP.

Microscopic origin of gating current fluctuations in a potassium channel voltage sensor.

D. Tobias, S. White, J. A. Freites, 2012, Biophysical journal.

Voltage-Dependent Profile Structures of a Kv-Channel via Time-Resolved Neutron Interferometry.

D. Tobias, P. Loll, J. A. Freites, 2019, Biophysical journal.

Outer membrane phospholipase A in phospholipid bilayers: a model system for concerted computational and experimental investigations of amino acid side chain partitioning into lipid bilayers.

D. Tobias, K. G. Fleming, P. Fleming, 2012, Biochimica et biophysica acta.

Nitrate ion photolysis in thin water films in the presence of bromide ions.

D. Tobias, M. Kleinman, B. Finlayson‐Pitts, 2011, The journal of physical chemistry. A.

Calmodulin Gates Aquaporin 0 Permeability through a Positively Charged Cytoplasmic Loop*

James E. Hall, D. Tobias, J. A. Freites, 2016, The Journal of Biological Chemistry.

Molecular Structure of Salt Solutions: A New View of the Interface with Implications for Heterogeneous Atmospheric Chemistry

Douglas J. Tobias, D. Tobias, A. Jungwirth, 2001 .

Modelling consortium for chemistry of indoor environments (MOCCIE): integrating chemical processes from molecular to room scales.

D. Tobias, B. Cummings, M. Shiraiwa, 2019, Environmental science. Processes & impacts.

Ion spatial distributions at the liquid-vapor interface of aqueous potassium fluoride solutions.

D. Tobias, J. Hemminger, H. Bluhm, 2008, Physical chemistry chemical physics : PCCP.

The impact of clothing on ozone and squalene ozonolysis products in indoor environments

D. Tobias, M. Shiraiwa, D. Rim, 2019, Communications Chemistry.

Accommodation coefficients for water vapor at the air/water interface

John Vieceli, D. Tobias, M. Roeselová, 2004 .

Diffusivelike Motions in a Solvent-Free Protein-Polymer Hybrid.

G. J. Schneider, D. Tobias, R. Sessions, 2021, Physical review letters.

Real-Time Monitoring of the Kinetics and Gas-Phase Products of the Reaction of Ozone with an Unsaturated Phospholipid at the Air−Water Interface

D. Tobias, B. Finlayson‐Pitts, Y. Wadia, 2000 .

Interaction of Gas-Phase Ozone at 296 K with Unsaturated Self-Assembled Monolayers: A New Look at an Old System

John Vieceli, D. Tobias, B. Finlayson‐Pitts, 2004 .

Surface organization of aqueous MgCl2 and application to atmospheric marine aerosol chemistry

H. Allen, D. Tobias, C. Tang, 2010, Proceedings of the National Academy of Sciences.

Experimental and Simulation Studies of Aquaporin 0 Water Permeability and Regulation.

James E. Hall, D. Tobias, J. A. Freites, 2019, Chemical reviews.

Translational diffusion of hydration water correlates with functional motions in folded and intrinsically disordered proteins

D. Tobias, F. Gabel, M. Heyden, 2015, Nature Communications.

Thermodynamics of iodide adsorption at the instantaneous air-water interface.

D. Tobias, A. C. Stern, C. Mundy, 2013, The Journal of chemical physics.

Protein Hydration Water

D. Tobias, M. Tarek, Ali Razmara, 2003 .

Single-particle and collective dynamics of protein hydration water: a molecular dynamics study.

D. Tobias, M. Tarek, Mounir Tarek, 2002, Physical review letters.

MOLECULAR DYNAMICS INVESTIGATION OF THE SURFACE/BULK EQUILIBRIUM IN AN ETHANOL-WATER SOLUTION

M. Klein, D. Tobias, M. Tarek, 1996 .

Molecular dynamics investigation of an ethanol-water solution

M. Klein, D. Tobias, M. Tarek, 1996 .

Formation of Molecular Bromine from the Reaction of Ozone with Deliquesced NaBr Aerosol: Evidence for Interface Chemistry

D. Tobias, D. Dabdub, B. Finlayson‐Pitts, 2004 .

Hydration dynamics of purple membranes.

D. Tobias, Neelanjana Sengupta, M. Tarek, 2009, Faraday discussions.

Terahertz absorption of dilute aqueous solutions.

D. Tobias, D. Matyushov, M. Heyden, 2012, Journal of Chemical Physics.

Two transmembrane dimers of the bovine papillomavirus E5 oncoprotein clamp the PDGF β receptor in an active dimeric conformation

D. Engelman, D. Tobias, D. DiMaio, 2017, Proceedings of the National Academy of Sciences.

Methyl group dynamics as a probe of the protein dynamical transition.

D. Tobias, J. E. Curtis, M. Tarek, 2004, Journal of the American Chemical Society.

Ion specificity at the peptide bond: molecular dynamics simulations of N-methylacetamide in aqueous salt solutions.

D. Tobias, J. Heyda, J. Dzubiella, 2010, The journal of physical chemistry. B.

Structural plasticity in the topology of the membrane-interacting domain of HIV-1 gp41.

D. Tobias, A. Ladokhin, W. Wimley, 2014, Biophysical journal.

A comment on "pH and the surface tension of water" (J. K. Beattie, A. M. Djerdjev, A. Gray-Weale, N. Kallay, J. Lützenkirchen, T. Preočanin, A. Selmani, J. Colloid Interface Sci. 422 (2014) 54.).

D. Tobias, P. Jungwirth, 2015, Journal of colloid and interface science.

Fully Hydrated Gel-Phase

M. Klein, D. Tobias, K. Tu, 2005 .

Human αB-crystallin discriminates between aggregation-prone and function-preserving variants of a client protein.

Rachel W. Martin, D. Tobias, R. Martin, 2019, Biochimica et biophysica acta. General subjects.

Molecular Dynamics Simulations of a Calcium Carbonate/Calcium Sulfonate Reverse Micelle†

M. Klein, D. Tobias, 1996 .

Molecular Dynamics Simulation of Tetradecyltrimethylammonium Bromide Monolayers at the Air/Water Interface

M. Klein, D. Tobias, M. Tarek, 1995 .

Subnanosecond Dynamics of Proteins in Solution: MD Simulations and Inelastic Neutron Scattering

D. Tobias, M. Tarek, 2006 .

Interleaflet mixing and coupling in liquid-disordered phospholipid bilayers.

D. Tobias, S. White, J. A. Freites, 2016, Biochimica et biophysica acta.

Sensitivity of 2D IR spectra to peptide helicity: a concerted experimental and simulation study of an octapeptide.

S. Mukamel, C. Toniolo, D. Tobias, 2009, The journal of physical chemistry. B.

Ca2+‐dependent interactions between lipids and the tumor‐targeting peptide pHLIP

D. Tobias, A. Ladokhin, A. Kyrychenko, 2022, Protein science : a publication of the Protein Society.

Constant Pressure and Temperature Molecular Dynamics Simulations of Crystals of the Lecithin Fragments: Glycerylphosphorylcholine and Dilauroylglycerol

Douglas J. Tobias, Michael L. Klein, M. Klein, 1995 .

Atomic-scale molecular dynamics simulations of lipid membranes

Douglas J. Tobias, Michael L. Klein, M. Klein, 1997 .

Voltage Sensing in Membranes: From Macroscopic Currents to Molecular Motions

D. Tobias, J. A. Freites, 2015, The Journal of Membrane Biology.

Spatial dependence of protein-water collective hydrogen-bond dynamics.

D. Tobias, M. Heyden, 2013, Physical review letters.

Dissociation of strong acid revisited: X-ray photoelectron spectroscopy and molecular dynamics simulations of HNO3 in water.

D. Tobias, T. Lewis, B. Winter, 2011, The journal of physical chemistry. B.

A simple protocol for identification of helical and mobile residues in membrane proteins.

M. Klein, D. Tobias, J. Gesell, 1995, Journal of molecular biology.

Direct comparisons of experimental and calculated neutron structure factors of pure solvents as a method for force field validation.

Alexander D. MacKerell, D. Tobias, Jennie L. Thomas, 2007, The journal of physical chemistry. B.

Experimental and theoretical characterization of adsorbed water on self-assembled monolayers: understanding the interaction of water with atmospherically relevant surfaces.

D. Tobias, B. Finlayson‐Pitts, J. Hemminger, 2009, The journal of physical chemistry. A.

Molecular dynamics simulations of the solution-air interface of aqueous sodium nitrate.

D. Tobias, Jennie L. Thomas, L. Dang, 2007, The journal of physical chemistry. A.

On NO3--H2O interactions in aqueous solutions and at interfaces.

B. C. Garrett, D. Tobias, L. Dang, 2006, The Journal of chemical physics.

Hydroxyl radical at the air-water interface.

B. C. Garrett, John Vieceli, D. Tobias, 2004, Journal of the American Chemical Society.

Surface Effects on Aqueous Ionic Solvation: A Molecular Dynamics Simulation Study of NaCl at the Air/Water Interface from Infinite Dilution to Saturation

D. Tobias, A. Jungwirth, 2000 .

Single-particle tracking and machine-learning classification reveals heterogeneous Piezo1 diffusion

D. Tobias, J. A. Freites, M. Pathak, 2022, bioRxiv.

Short wavelength collective dynamics in phospholipid bilayers: a molecular dynamics study.

S. H. Chen, M. Klein, D. Tobias, 2001, Physical review letters.

Allosteric mechanism of water channel gating by Ca2+–calmodulin

Tamir Gonen, Douglas J. Tobias, Matthias Heyden, 2013, Nature Structural &Molecular Biology.

Network Hamiltonian Models for Unstructured Protein Aggregates, with Application to γD-Crystallin.

C. Butts, D. Tobias, J. A. Freites, 2022, The journal of physical chemistry. B.

Getting Specific About Specific Ion Effects

D. Tobias, J. Hemminger, 2008, Science.

The Stability of Protein Secondary Structures in Aqueous Solution

C. Brooks, D. Tobias, S. Sneddon, 2008 .

This paper is published as part of Faraday Discussions volume 141

D. Tobias, Neelanjana Sengupta, P. Jungwirth, 2009 .

Investigation of finite system-size effects in molecular dynamics simulations of lipid bilayers.

Ryan W. Benz, D. Tobias, S. White, 2006, The journal of physical chemistry. B.

Experimental validation of molecular dynamics simulations of lipid bilayers: a new approach.

Ryan W. Benz, D. Tobias, S. White, 2005, Biophysical journal.

Chloride Anion on Aqueous Clusters, at the Air−Water Interface, and in Liquid Water: Solvent Effects on Cl- Polarizability

D. Tobias, †§ and Pavel Jungwirth, 2002 .

Explicit reversible integrators for extended systems dynamics

Mark E. Tuckerman, Douglas J. Tobias, Michael L. Klein, 1996 .

Solvent-Shared Ion Pairs at the Air-Solution Interface of Magnesium Chloride and Sulfate Solutions Revealed by Sum Frequency Spectroscopy and Molecular Dynamics Simulations.

H. Allen, D. Tobias, D. Verreault, 2017, The journal of physical chemistry. A.

Polarizability and aqueous solvation of the sulfate dianion

D. Tobias, J. E. Curtis, P. Jungwirth, 2003 .

Watching the low-frequency motions in aqueous salt solutions: the terahertz vibrational signatures of hydrated ions.

D. Tobias, M. Heyden, G. Schwaab, 2012, Journal of the American Chemical Society.

Unified molecular picture of the surfaces of aqueous acid, base, and salt solutions.

H. Allen, D. Tobias, P. Jungwirth, 2005, The journal of physical chemistry. B.

Propensity of soft ions for the air/water interface

D. Tobias, B. Minofar, P. Jungwirth, 2004 .

The adamantyl group in medicinal agents. IV. Sedative action of 3,5,7-trimethyladamantane-1-carboxamide and related agents.

R. E. Holmes, D. Tobias, R. Rathbun, 1967, Journal of medicinal chemistry.

Toward a unified picture of the water self-ions at the air-water interface: a density functional theory perspective.

D. Tobias, C. Mundy, I. W. Kuo, 2014, The journal of physical chemistry. B.

Air-liquid interfaces of aqueous solutions containing ammonium and sulfate: spectroscopic and molecular dynamics studies.

H. Allen, D. Tobias, P. Jungwirth, 2005, The journal of physical chemistry. B.

Ions at the Air/Water Interface

Douglas J. Tobias, D. Tobias, †§ and Pavel Jungwirth, 2002 .

Specific ion effects at the air/water interface.

Pavel Jungwirth, D. Tobias, P. Jungwirth, 2006, Chemical reviews.

Stability of a model β-sheet in water

Charles L. Brooks, Douglas J. Tobias, C. Brooks, 1992 .

Molecular biophysics of Orai store-operated Ca2+ channels.

D. Tobias, Andriy V. Yeromin, M. Cahalan, 2015, Biophysical journal.

Interactions of gaseous HNO3 and water with individual and mixed alkyl self-assembled monolayers at room temperature.

D. Tobias, B. Finlayson‐Pitts, A. C. Stern, 2014, Physical chemistry chemical physics : PCCP.

Enhanced surface photochemistry in chloride-nitrate ion mixtures.

D. Tobias, M. Kleinman, Jennie L. Thomas, 2008, Physical chemistry chemical physics : PCCP.

Hydration dynamics in a partially denatured ensemble of the globular protein human alpha-lactalbumin investigated with molecular dynamics simulations.

D. Tobias, Neelanjana Sengupta, Simon Jaud, 2008, Biophysical journal.

Molecular Arrangement of a Mixture of Organosulfur Surfactants at the Aqueous Solution–Vapor Interface Studied by Photoelectron Intensity and Angular Distribution Measurements and Molecular Dynamics Simulations

D. Tobias, Stephan Thürmer, T. Lewis, 2018, The Journal of Physical Chemistry C.

Quantitative interpretation of molecular dynamics simulations for X-ray photoelectron spectroscopy of aqueous solutions.

D. Tobias, C. Powell, Giorgia Olivieri, 2016, The Journal of chemical physics.

Increased hydrophobic surface exposure in the cataract-related G18V variant of human γS-crystallin.

D. Tobias, Carolyn N. Kingsley, R. Martin, 2016, Biochimica et biophysica acta.

Multiphase Ozonolysis of Oleic Acid-Based Lipids: Quantitation of Major Products and Kinetic Multilayer Modeling.

D. Tobias, M. Shiraiwa, Michael von Domaros, 2022, Environmental science & technology.

Diffraction-based density restraints for membrane and membrane-peptide molecular dynamics simulations.

Ryan W. Benz, D. Tobias, S. White, 2006, Biophysical journal.

A transporter converted into a sensor, a phototaxis signaling mutant of bacteriorhodopsin at 3.0 Å.

J. Spudich, D. Tobias, E. Spudich, 2012, Journal of molecular biology.

Cooperativity and allostery in aquaporin 0 regulation by Ca2.

James E. Hall, D. Tobias, J. A. Freites, 2019, Biochimica et biophysica acta. Biomembranes.

Coupling of protein and hydration-water dynamics in biological membranes

D. Tobias, D. Oesterhelt, F. Gabel, 2007, Proceedings of the National Academy of Sciences.

Effects of solvent damping on side chain and backbone contributions to the protein boson peak

D. Tobias, M. Tarek, 2001 .

Structural Relaxation Processes and Collective Dynamics of Water in Biomolecular Environments.

D. Tobias, S. White, M. Heyden, 2019, The journal of physical chemistry. B.

Simulation and theory of ions at atmospherically relevant aqueous liquid-air interfaces.

Y. Levin, D. Tobias, A. C. Stern, 2013, Annual review of physical chemistry.

Introduction: Structure and Chemistry at Aqueous Interfaces

D. Tobias, P. Jungwirth, Barbara J. Finlayson-Pitts and, 2006 .

Does Nitric Acid Dissociate at the Aqueous Solution Surface

Douglas J. Tobias, John C. Hemminger, Bernd Winter, 2011 .

Molecular dynamics simulations of a hydrated protein vectorially oriented on polar and nonpolar soft surfaces.

M. Klein, D. Tobias, J K Blasie, 2002, Biophysical journal.

Molecular dynamics simulations of a protein on hydrophobic and hydrophilic surfaces.

M. Klein, D. Tobias, J K Blasie, 1996, Biophysical journal.

Water wires in atomistic models of the Hv1 proton channel.

D. Tobias, S. White, J. A. Freites, 2012, Biochimica et biophysica acta.

Role of Conformational Flexibility in Monte Carlo Simulations of Many-Protein Systems.

D. Tobias, M. Heyden, J. A. Freites, 2019, Journal of chemical theory and computation.

Thermodynamics and Mechanism of the Membrane Permeation of Hv1 Channel Blockers

Victoria T. Lim, D. Tobias, J. A. Freites, 2020, The Journal of Membrane Biology.

Effects of Cardiolipin on the Conformational Dynamics of Membrane-Anchored Bcl-xL

D. Tobias, A. Ladokhin, A. Kyrychenko, 2021, International journal of molecular sciences.

Crystal Structure of Cindoxin, the P450cin Redox Partner

T. Poulos, D. Tobias, S. Hollingsworth, 2014, Biochemistry.

Structural dynamics of the S4 voltage-sensor helix in lipid bilayers lacking phosphate groups.

D. Tobias, S. White, J. A. Freites, 2011, The journal of physical chemistry. B.

Acyl-chain methyl distributions of liquid-ordered and -disordered membranes.

D. Tobias, S. White, J. A. Freites, 2011, Biophysical journal.

Multiscale Modeling of Human Skin Oil-Induced Indoor Air Chemistry: Combining Kinetic Models and Molecular Dynamics.

D. Tobias, M. Shiraiwa, Michael von Domaros, 2020, The journal of physical chemistry. B.

Interaction of water vapor with the surfaces of imidazolium-based ionic liquid nanoparticles and thin films.

D. Tobias, S. Nizkorodov, J. A. Freites, 2012, The journal of physical chemistry. B.

Allosteric Mechanism of Water Channel Gating by Ca 2+ – Calmodulin Hhs Public Access Introduction

James E. Hall, D. Tobias, T. Gonen, 2022 .

Re-examining the properties of the aqueous vapor-liquid interface using dispersion corrected density functional theory.

Christopher J Mundy, J Ilja Siepmann, D. Tobias, 2011, The Journal of chemical physics.

Constant-pressure molecular dynamics investigation of cholesterol effects in a dipalmitoylphosphatidylcholine bilayer.

M. Klein, D. Tobias, K. Tu, 1998, Biophysical journal.

Structure of large nitrate-water clusters at ambient temperatures: simulations with effective fragment potentials and force fields with implications for atmospheric chemistry.

M. Gordon, D. Tobias, Jennie L. Thomas, 2009, The journal of physical chemistry. A.

Refining Protein Penetration into the Lipid Bilayer Using Fluorescence Quenching and Molecular Dynamics Simulations: The Case of Diphtheria Toxin Translocation Domain

D. Mobley, D. Tobias, A. Ladokhin, 2018, The Journal of Membrane Biology.

The dynamics of protein hydration water: a quantitative comparison of molecular dynamics simulations and neutron-scattering experiments.

D. Tobias, M. Tarek, 2000, Biophysical journal.

Environmental Dependence of the Dynamics of Protein Hydration Water

Douglas J. Tobias, Mounir Tarek, D. Tobias, 1999 .

Assembly and Stability of α-Helical Membrane Proteins.

D. Tobias, S. White, M. Heyden, 2012, Soft matter.

Structure and vibrational spectroscopy of salt water/air interfaces: predictions from classical molecular dynamics simulations.

D. Tobias, P. Jungwirth, E. Brown, 2005, The journal of physical chemistry. B.

Direct Evidence of Conformational Changes Associated with Voltage Gating in a Voltage Sensor Protein by Time-Resolved X-ray/Neutron Interferometry

D. Tobias, J. Strzalka, J. A. Freites, 2014, Langmuir : the ACS journal of surfaces and colloids.

Molecular dynamics simulation of Pf1 coat protein.

M. Klein, D. Tobias, S. Opella, 1993, Biophysical journal.

Production of gas phase NO2 and halogens from the photolysis of thin water films containing nitrate, chloride and bromide ions at room temperature.

D. Tobias, B. Finlayson‐Pitts, P. Nissenson, 2013, Physical chemistry chemical physics : PCCP.

A novel Hv1 inhibitor reveals a new mechanism of inhibition of a voltage-sensing domain

Victoria T. Lim, D. Tobias, F. Tombola, 2021, The Journal of general physiology.

The low-temperature inflection observed in neutron scattering measurements of proteins is due to methyl rotation: direct evidence using isotope labeling and molecular dynamics simulations.

D. Tobias, D. Oesterhelt, F. Mulder, 2010, Journal of the American Chemical Society.

Dynamics of SecY translocons with translocation-defective mutations.

D. Tobias, S. White, C. Del Val, 2010, Structure.

On the Coupling between the Collective Dynamics of Proteins and Their Hydration Water.

D. Tobias, A. Paciaroni, M. Tarek, 2014, The journal of physical chemistry letters.

Molecular Dynamics Simulations of a Powder Model of the Intrinsically Disordered Protein Tau.

Douglas J. Tobias, Matthias Heyden, D. Tobias, 2015, The journal of physical chemistry. B.

Orientation and Structure of Acetonitrile in Water at the Liquid–Vapor Interface: A Molecular Dynamics Simulation Study

D. Tobias, J. Hemminger, A. C. Stern, 2016 .

Molecular Orientation at the Squalene/Air Interface from Sum Frequency Generation Spectroscopy and Atomistic Modeling.

D. Tobias, F. Geiger, Eva Perlt, 2021, The journal of physical chemistry. B.

Polarizability of the nitrate anion and its solvation at the air/water interface

Pedro Salvador, Douglas J. Tobias, Pavel Jungwirth, 2003 .

Surface solvation of halogen anions in water clusters: An ab initio molecular dynamics study of the Cl−(H2O)6 complex

M. Parrinello, D. Tobias, P. Jungwirth, 2001 .

Relation between surface tension and ion adsorption at the air-water interface: a molecular dynamics simulation study.

D. Tobias, R. D’Auria, 2009, The journal of physical chemistry. A.

Hydroxide anion at the air–water interface

I-Feng W. Kuo, Mark E. Tuckerman, Douglas J. Tobias, 2009 .

The role of protein–solvent hydrogen bond dynamics in the structural relaxation of a protein in glycerol versus water

D. Tobias, M. Tarek, 2008, European Biophysics Journal.

Role of protein-water hydrogen bond dynamics in the protein dynamical transition.

D. Tobias, M. Tarek, Mounir Tarek, 2002, Physical review letters.

Molecular dynamics simulations of a pulmonary surfactant protein B peptide in a lipid monolayer.

D. Tobias, Yunsoo Choi, J. A. Freites, 2003, Biophysical journal.

Coupling of retinal, protein, and water dynamics in squid rhodopsin.

Ana-Nicoleta Bondar, D. Tobias, A. Bondar, 2010, Biophysical journal.

Molecular dynamics with internal coordinate constraints

Charles L. Brooks, Douglas J. Tobias, C. Brooks, 1988 .

Calculation of free energy surfaces using the methods of thermodynamic perturbation theory

C. Brooks, D. Tobias, 1987 .

"Bind and Crawl" Association Mechanism of Leishmania major Peroxidase and Cytochrome c Revealed by Brownian and Molecular Dynamics Simulations.

T. Poulos, D. Tobias, S. Hollingsworth, 2015, Biochemistry.

Self-induced docking site of a deeply embedded peripheral membrane protein.

D. Tobias, S. White, J. Falke, 2007, Biophysical journal.

Separating instability from aggregation propensity in γS-crystallin variants.

D. Tobias, R. Martin, J. A. Freites, 2011, Biophysical journal.

Specific cation effects at aqueous solution−vapor interfaces: Surfactant-like behavior of Li+ revealed by experiments and simulations

D. Tobias, B. Winter, J. Hemminger, 2017, Proceedings of the National Academy of Sciences.

Vector and parallel algorithms for the molecular dynamics simulation of macromolecules on shared‐memory computers

Douglas J. Tobias, Charles L. Brooks, John E. Mertz, 1991 .

Nitrate ion photochemistry at interfaces: a new mechanism for oxidation of alpha-pinene.

D. Tobias, J. Ortega, Jennie L. Thomas, 2008, Physical chemistry chemical physics : PCCP.

Molecular dynamics simulations of atmospheric oxidants at the air-water interface: solvation and accommodation of OH and O3.

B. C. Garrett, John Vieceli, D. Tobias, 2005, The journal of physical chemistry. B.

Modeling Protein Homopolymeric Repeats: Possible Polyglutamine Structural Motifs for Huntington's Disease

Richard H. Lathrop, Malcolm S. Casale, Douglas J. Tobias, 1998, ISMB.

Thermal fluctuations of the unusually symmetric and stable superoxide tetrahydrate complex: An ab initio molecular dynamics study

D. Tobias, I. W. Kuo, 2002 .

Solvation of magnesium dication: molecular dynamics simulation and vibrational spectroscopic study of magnesium chloride in aqueous solutions.

H. Allen, D. Tobias, K. Callahan, 2010, The journal of physical chemistry. A.

HIFs: New arginine mimic inhibitors of the Hv1 channel with improved VSD–ligand interactions

Victoria T. Lim, D. Tobias, J. Galpin, 2021, The Journal of general physiology.

Voltage-dependent structural models of the human Hv1 proton channel from long-timescale molecular dynamics simulations

D. Tobias, J. A. Freites, F. Tombola, 2020, Proceedings of the National Academy of Sciences.

Insertion of short transmembrane helices by the Sec61 translocon

G. von Heijne, D. Tobias, S. White, 2009, Proceedings of the National Academy of Sciences.

Electrochemical Surface Potential Due to Classical Point Charge Models Drives Anion Adsorption to the Air-Water Interface.

Y. Levin, D. Tobias, A. C. Stern, 2013, The journal of physical chemistry letters.

Spectral signatures of the pentagonal water cluster in bacteriorhodopsin.

D. Tobias, D. Marx, G. Mathias, 2008, Chemphyschem : a European journal of chemical physics and physical chemistry.

Dynamics of the internal water molecules in squid rhodopsin.

D. Tobias, A. Bondar, Eduardo Jardón-Valadez, 2009, Biophysical journal.

Comparison of the Adsorption–Desorption Kinetics of Limonene and Carvone on TiO2 and SiO2 Surfaces under Different Relative Humidity Conditions

D. Tobias, M. Shiraiwa, V. Grassian, 2022, Journal of Physical Chemistry C.

Preface: Special Topic on Ions in Water.

Heather C. Allen, Douglas J. Tobias, H. Allen, 2018, The Journal of chemical physics.

Heterogeneous Interactions between Carvone and Hydroxylated SiO2

D. Tobias, M. Shiraiwa, V. Grassian, 2022, The Journal of Physical Chemistry C.

Heterogeneous Interactions of Prevalent Indoor Oxygenated Organic Compounds on Hydroxylated SiO2 Surfaces.

D. Tobias, V. Grassian, M. Shrestha, 2021, Environmental science & technology.

Impact of Adsorbed Water on the Interaction of Limonene with Hydroxylated SiO2: Implications of π-Hydrogen Bonding for Surfaces in Humid Environments.

D. Tobias, V. Grassian, M. Shrestha, 2020, The journal of physical chemistry. A.

Anomalous behavior of water inside the SecY translocon

D. Tobias, S. White, M. Heyden, 2015, Proceedings of the National Academy of Sciences.

Reverse turns in blocked dipeptides are intrinsically unstable in water.

C L Brooks, C. Brooks, D. Tobias, 1990, Journal of molecular biology.

Thermodynamics of amide hydrogen bond formation in polar and apolar solvents.

C L Brooks, C. Brooks, D. Tobias, 1989, Journal of molecular biology.

Ambient Pressure X-ray Photoelectron Spectroscopy and Molecular Dynamics Simulation Studies of Liquid/Vapor Interfaces of Aqueous NaCl, RbCl, and RbBr Solutions

D. Tobias, J. Hemminger, H. Bluhm, 2012 .

Specific Anion Effects on Na+ Adsorption at the Aqueous Solution-Air Interface: MD Simulations, SESSA Calculations, and Photoelectron Spectroscopy Experiments.

D. Tobias, Giorgia Olivieri, R. D’Auria, 2017, The journal of physical chemistry. B.

Hydration water mobility is enhanced around tau amyloid fibers

Douglas J. Tobias, Estelle Mossou, Michaela Zamponi, 2015, Proceedings of the National Academy of Sciences.

Interactions of Cl- and OH radical in aqueous solution.

Marat Valiev, B. C. Garrett, D. Tobias, 2009, The journal of physical chemistry. A.

Molecular dynamics investigation of the structure of a fully hydrated gel-phase dipalmitoylphosphatidylcholine bilayer.

M. Klein, D. Tobias, K. Tu, 1996, Biophysical journal.

Electrostatic interactions and hydrogen bond dynamics in chloride pumping by halorhodopsin.

D. Tobias, A. Bondar, Eduardo Jardón-Valadez, 2014, Biochimica et biophysica acta.

Native American ataxia medicines rescue ataxia-linked mutant potassium channel activity via binding to the voltage sensing domain

D. Tobias, G. Abbott, R. Sidlow, 2023, Nature Communications.

Molecular mechanism of aggregation of the cataract-related γD-crystallin W42R variant from multiscale atomistic simulations.

C. Butts, D. Tobias, J. A. Freites, 2019, Biochemistry.

Uptake and Collision Dynamics of Gas Phase Ozone at Unsaturated Organic Interfaces

John Vieceli, D. Tobias, Odette L. Ma, 2004 .

Structure and dynamics of the aqueous liquid-vapor interface: a comprehensive particle-based simulation study.

Bin Chen, John Vieceli, Christopher J Mundy, 2006, The journal of physical chemistry. B.

Characterization of sub-nanosecond dynamics of the molten globule state of α-lactalbumin using quasielastic neutron scattering and molecular dynamics simulations

D. Tobias, D. Neumann, M. Tarek, 2003 .

Insights into the solubility of γ D‐crystallin from multiscale atomistic simulations

D. Tobias, J. A. Freites, Mohab N. Louis, 2023, Journal of computational chemistry.

Rationally Designed Proton Channel Inhibitors Reveal a Druggable Pocket in a Voltage-sensing Domain

D. Tobias, J. Galpin, C. Ahern, 2020 .

Interactions of tyrosine in Leu-enkephalin at a membrane-water interface: an ultrafast two-dimensional infrared study combined with density functional calculations and molecular dynamics simulations.

D. Tobias, N. Ge, Soohwan Sul, 2010, The journal of physical chemistry. B.

GPCR Activation on the Microsecond Timescale in MD Simulations

D. Tobias, M. Heyden, A. Bondar, 2013 .

Structure and hydration of membranes embedded with voltage-sensing domains

David L. Worcester, J. Alfredo Freites, Stephen H. White, 2009, Nature.

Modern Computational Methodology Applied to the Simulation of Blocked Trialanine Peptide in Vacuo, Water Clusters, and Bulk Water

Glenn J. Martyna, D. Tobias, G. Martyna, 1997 .

Transmembrane helices containing a charged arginine are thermodynamically stable

G. Heijne, D. Tobias, S. White, 2017, European Biophysics Journal.

Reaction paths and free energy profiles for conformational transitions: An internal coordinate approach

Charles L. Brooks, Themis Lazaridis, Douglas J. Tobias, 1991 .

Ab initio molecular dynamics study of the solvated OHCl- complex: implications for the atmospheric oxidation of chloride anion to molecular chlorine.

D. Tobias, I. W. Kuo, R. D’Auria, 2008, The journal of physical chemistry. A.

Anomalous Diffusion of Peripheral Membrane Signaling Proteins from All-Atom Molecular Dynamics Simulations.

D. Tobias, J. A. Freites, Andrew D Geragotelis, 2021, The journal of physical chemistry. B.

Conformational flexibility in free energy simulations

C. Brooks, D. Tobias, S. Fleischman, 1989 .

The thermodynamics of solvophobic effects: A molecular‐dynamics study of n‐butane in carbon tetrachloride and water

Charles L. Brooks, Douglas J. Tobias, C. Brooks, 1990 .

First-principles determination of hybrid bilayer membrane structure by phase-sensitive neutron reflectometry.

A. Plant, D. Tobias, S. Krueger, 2000, Biophysical journal.

Experiments and simulations of ion-enhanced interfacial chemistry on aqueous NaCl aerosols

D. Tobias, D. Dabdub, B. Finlayson‐Pitts, 2000, Science.

A voltage-sensor water pore.

D. Tobias, S. White, J. A. Freites, 2006, Biophysical journal.

A molecular picture of surface interactions of organic compounds on prevalent indoor surfaces: limonene adsorption on SiO2

D. Tobias, M. Shiraiwa, Yuan Fang, 2019, Chemical science.

What Is the Driving Force behind the Adsorption of Hydrophobic Molecules on Hydrophilic Surfaces?

D. Tobias, Yuan Fang, V. Grassian, 2019, The journal of physical chemistry letters.

Atomistic Modeling of Ion Conduction through the Voltage-Sensing Domain of the Shaker K+ Ion Channel.

D. Tobias, J. A. Freites, F. Tombola, 2017, The journal of physical chemistry. B.

Coincidence of dynamical transitions in a soluble protein and its hydration water: direct measurements by neutron scattering and MD simulations.

D. Tobias, G. Zaccai, A. Paciaroni, 2008, Journal of the American Chemical Society.

Anomalous behavior of water inside the SecY translocon

D. Tobias, S. White, M. Heyden, 2015, Proceedings of the National Academy of Sciences.

Multi-Conformation Monte Carlo: A Method for Introducing Flexibility in Efficient Simulations of Many-Protein Systems.

Rachel W. Martin, C. Butts, D. Tobias, 2016, The journal of physical chemistry. B.

Toward a unified picture of the water self-ions at the air-water interface: a density functional theory perspective.

D. Tobias, C. Mundy, I. W. Kuo, 2014, The journal of physical chemistry. B.

Conformational equilibrium in the alanine dipeptide in the gas phase and aqueous solution : a comparison of theoretical results

Charles L. Brooks, Douglas J. Tobias, C. Brooks, 1992 .

Down-state model of the voltage-sensing domain of a potassium channel.

D. Tobias, S. White, J. A. Freites, 2010, Biophysical journal.

What ice can teach us about water interactions : a critical comparison of the performance of different water models

P. Debenedetti, M. Gruebele, D. Tobias, 2008 .

Specific ion interactions with aromatic rings in aqueous solutions: Comparison of molecular dynamics simulations with a thermodynamic solute partitioning model and Raman spectroscopy

D. Tobias, D. Ben‐Amotz, S. Matt, 2015 .