PubRank

Douglas J Tobias

Author PubWeight™ 73.99‹?›

Top papers

Rank Title Journal Year PubWeight™‹?›
1 Update of the CHARMM all-atom additive force field for lipids: validation on six lipid types. J Phys Chem B 2010 8.70
2 Interface connections of a transmembrane voltage sensor. Proc Natl Acad Sci U S A 2005 2.92
3 Specific ion effects at the air/water interface. Chem Rev 2006 2.25
4 Structure and hydration of membranes embedded with voltage-sensing domains. Nature 2009 2.15
5 Experimental validation of molecular dynamics simulations of lipid bilayers: a new approach. Biophys J 2004 2.09
6 A voltage-sensor water pore. Biophys J 2006 1.63
7 Arginine in membranes: the connection between molecular dynamics simulations and translocon-mediated insertion experiments. J Membr Biol 2010 1.58
8 Insertion of short transmembrane helices by the Sec61 translocon. Proc Natl Acad Sci U S A 2009 1.31
9 Unified molecular picture of the surfaces of aqueous acid, base, and salt solutions. J Phys Chem B 2005 1.30
10 Coincidence of dynamical transitions in a soluble protein and its hydration water: direct measurements by neutron scattering and MD simulations. J Am Chem Soc 2008 1.27
11 Self-induced docking site of a deeply embedded peripheral membrane protein. Biophys J 2006 1.14
12 Investigation of finite system-size effects in molecular dynamics simulations of lipid bilayers. J Phys Chem B 2006 1.12
13 Water wires in atomistic models of the Hv1 proton channel. Biochim Biophys Acta 2011 1.07
14 Air-liquid interfaces of aqueous solutions containing ammonium and sulfate: spectroscopic and molecular dynamics studies. J Phys Chem B 2005 1.06
15 Down-state model of the voltage-sensing domain of a potassium channel. Biophys J 2010 1.06
16 Structure and dynamics of the aqueous liquid-vapor interface: a comprehensive particle-based simulation study. J Phys Chem B 2006 1.04
17 Dynamics of SecY translocons with translocation-defective mutations. Structure 2010 1.02
18 Separating instability from aggregation propensity in γS-crystallin variants. Biophys J 2011 1.01
19 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. Biochim Biophys Acta 2011 0.98
20 Allosteric mechanism of water-channel gating by Ca2+-calmodulin. Nat Struct Mol Biol 2013 0.98
21 Spectral signatures of the pentagonal water cluster in bacteriorhodopsin. Chemphyschem 2008 0.96
22 Molecular dynamics simulations of atmospheric oxidants at the air-water interface: solvation and accommodation of OH and O3. J Phys Chem B 2005 0.94
23 Structure and vibrational spectroscopy of salt water/air interfaces: predictions from classical molecular dynamics simulations. J Phys Chem B 2005 0.94
24 Acyl-chain methyl distributions of liquid-ordered and -disordered membranes. Biophys J 2011 0.94
25 Watching the low-frequency motions in aqueous salt solutions: the terahertz vibrational signatures of hydrated ions. J Am Chem Soc 2011 0.90
26 Diffraction-based density restraints for membrane and membrane-peptide molecular dynamics simulations. Biophys J 2006 0.90
27 Relation between surface tension and ion adsorption at the air-water interface: a molecular dynamics simulation study. J Phys Chem A 2009 0.90
28 Proton-coupled dynamics in lactose permease. Structure 2012 0.89
29 Ion spatial distributions at the liquid-vapor interface of aqueous potassium fluoride solutions. Phys Chem Chem Phys 2008 0.89
30 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. J Am Chem Soc 2010 0.88
31 Experimental and theoretical characterization of adsorbed water on self-assembled monolayers: understanding the interaction of water with atmospherically relevant surfaces. J Phys Chem A 2009 0.88
32 Thermodynamics of iodide adsorption at the instantaneous air-water interface. J Chem Phys 2013 0.87
33 Microscopic wetting of mixed self-assembled monolayers: a molecular dynamics study. J Phys Chem B 2009 0.87
34 Methyl group dynamics as a probe of the protein dynamical transition. J Am Chem Soc 2004 0.87
35 Validation of depth-dependent fluorescence quenching in membranes by molecular dynamics simulation of tryptophan octyl ester in POPC bilayer. J Phys Chem B 2013 0.86
36 Microscopic origin of gating current fluctuations in a potassium channel voltage sensor. Biophys J 2012 0.86
37 Spatial dependence of protein-water collective hydrogen-bond dynamics. Phys Rev Lett 2013 0.85
38 Ion specificity at the peptide bond: molecular dynamics simulations of N-methylacetamide in aqueous salt solutions. J Phys Chem B 2010 0.84
39 Solvation of magnesium dication: molecular dynamics simulation and vibrational spectroscopic study of magnesium chloride in aqueous solutions. J Phys Chem A 2010 0.83
40 Inertial suppression of protein dynamics in a binary glycerol-trehalose glass. J Phys Chem B 2006 0.82
41 Coupling between the voltage-sensing and pore domains in a voltage-gated potassium channel. Biochim Biophys Acta 2012 0.82
42 A transporter converted into a sensor, a phototaxis signaling mutant of bacteriorhodopsin at 3.0 Å. J Mol Biol 2011 0.82
43 Coupling of retinal, protein, and water dynamics in squid rhodopsin. Biophys J 2010 0.82
44 Molecular dynamics simulations of a pulmonary surfactant protein B peptide in a lipid monolayer. Biophys J 2003 0.82
45 Sensitivity of 2D IR spectra to peptide helicity: a concerted experimental and simulation study of an octapeptide. J Phys Chem B 2009 0.81
46 Re-examining the properties of the aqueous vapor-liquid interface using dispersion corrected density functional theory. J Chem Phys 2011 0.80
47 Voltage Sensing in Membranes: From Macroscopic Currents to Molecular Motions. J Membr Biol 2015 0.80
48 Structure of large nitrate-water clusters at ambient temperatures: simulations with effective fragment potentials and force fields with implications for atmospheric chemistry. J Phys Chem A 2009 0.80
49 Toward a unified picture of the water self-ions at the air-water interface: a density functional theory perspective. J Phys Chem B 2014 0.79
50 Assembly and Stability of α-Helical Membrane Proteins. Soft Matter 2012 0.79
51 Dynamics of the internal water molecules in squid rhodopsin. Biophys J 2009 0.79
52 Nitrate ion photolysis in thin water films in the presence of bromide ions. J Phys Chem A 2011 0.79
53 Structural dynamics of the S4 voltage-sensor helix in lipid bilayers lacking phosphate groups. J Phys Chem B 2011 0.79
54 Crystal structure of cindoxin, the P450cin redox partner. Biochemistry 2014 0.79
55 Direct evidence of conformational changes associated with voltage gating in a voltage sensor protein by time-resolved X-ray/neutron interferometry. Langmuir 2014 0.78
56 The role of protein-solvent hydrogen bond dynamics in the structural relaxation of a protein in glycerol versus water. Eur Biophys J 2008 0.77
57 Nitrate ion photochemistry at interfaces: a new mechanism for oxidation of alpha-pinene. Phys Chem Chem Phys 2008 0.77
58 Molecular dynamics simulations of aqueous pullulan oligomers. Biomacromolecules 2005 0.77
59 Hydroxyl radical at the air-water interface. J Am Chem Soc 2004 0.77
60 Electrostatic interactions and hydrogen bond dynamics in chloride pumping by halorhodopsin. Biochim Biophys Acta 2014 0.77
61 Terahertz absorption of dilute aqueous solutions. J Chem Phys 2012 0.76
62 Direct comparisons of experimental and calculated neutron structure factors of pure solvents as a method for force field validation. J Phys Chem B 2007 0.76
63 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. J Phys Chem B 2010 0.76
64 Hydration dynamics in a partially denatured ensemble of the globular protein human alpha-lactalbumin investigated with molecular dynamics simulations. Biophys J 2008 0.76
65 Effect of magnesium cation on the interfacial properties of aqueous salt solutions. J Phys Chem A 2010 0.76
66 Surface organization of aqueous MgCl2 and application to atmospheric marine aerosol chemistry. Proc Natl Acad Sci U S A 2010 0.75
67 Interactions of Cl- and OH radical in aqueous solution. J Phys Chem A 2009 0.75
68 Production of gas phase NO2 and halogens from the photolysis of thin water films containing nitrate, chloride and bromide ions at room temperature. Phys Chem Chem Phys 2013 0.75
69 Hot and crowded: new insights into the dynamics of thermophilic enzymes from multiscale modeling. Biophys J 2011 0.75
70 Enhanced surface photochemistry in chloride-nitrate ion mixtures. Phys Chem Chem Phys 2008 0.75
71 Interactions of gaseous HNO3 and water with individual and mixed alkyl self-assembled monolayers at room temperature. Phys Chem Chem Phys 2014 0.75
72 Hygroscopic growth and deliquescence of NaCl nanoparticles mixed with surfactant SDS. J Phys Chem B 2010 0.75
73 Dissociation of strong acid revisited: X-ray photoelectron spectroscopy and molecular dynamics simulations of HNO3 in water. J Phys Chem B 2011 0.75
74 Specific Anion Effects on Na+ adsorption at the aqueous solution-air interface: MD Simulations, SESSA Calculations and Photoelectron Spectroscopy Experiments. J Phys Chem B 2017 0.75
75 Ab initio molecular dynamics study of the solvated OHCl- complex: implications for the atmospheric oxidation of chloride anion to molecular chlorine. J Phys Chem A 2008 0.75
76 On NO3--H2O interactions in aqueous solutions and at interfaces. J Chem Phys 2006 0.75
77 Molecular dynamics simulations of the solution-air interface of aqueous sodium nitrate. J Phys Chem A 2007 0.75
78 Interaction of water vapor with the surfaces of imidazolium-based ionic liquid nanoparticles and thin films. J Phys Chem B 2012 0.75
79 Festschrift in the honor of Stephen H. White's 70th Birthday. J Membr Biol 2011 0.75