Published in Chem Rev on April 01, 2006
CHARMM: the biomolecular simulation program. J Comput Chem (2009) 27.71
Molecular modeling and dynamics studies with explicit inclusion of electronic polarizability. Theory and applications. Theor Chem Acc (2009) 1.54
Ion pairing in molecular simulations of aqueous alkali halide solutions. J Phys Chem B (2009) 1.35
Effects of Hofmeister anions on the phase transition temperature of elastin-like polypeptides. J Phys Chem B (2008) 1.25
On the origin of the electrostatic potential difference at a liquid-vacuum interface. J Chem Phys (2008) 1.23
Water surface is acidic. Proc Natl Acad Sci U S A (2007) 1.23
Effects of monovalent anions of the hofmeister series on DPPC lipid bilayers Part I: swelling and in-plane equations of state. Biophys J (2007) 1.13
Theory for the three-dimensional Mercedes-Benz model of water. J Chem Phys (2009) 1.12
Theory and computer simulation of solute effects on the surface tension of liquids. J Phys Chem B (2008) 1.04
Electrostatic properties of aqueous salt solution interfaces: a comparison of polarizable and nonpolarizable ion models. J Phys Chem B (2008) 1.00
Effects of Hofmeister Anions on the LCST of PNIPAM as a Function of Molecular Weight. J Phys Chem C Nanomater Interfaces (2007) 0.97
Brønsted basicity of the air-water interface. Proc Natl Acad Sci U S A (2012) 0.96
Heterogeneous photochemistry in the atmosphere. Chem Rev (2015) 0.94
Structure and charging of hydrophobic material/water interfaces studied by phase-sensitive sum-frequency vibrational spectroscopy. Proc Natl Acad Sci U S A (2009) 0.94
On the fluctuations that drive small ions toward, and away from, interfaces between polar liquids and their vapors. Proc Natl Acad Sci U S A (2009) 0.94
The structure of water in the hydration shell of cations from x-ray Raman and small angle x-ray scattering measurements. J Chem Phys (2011) 0.92
Multibody effects in ion binding and selectivity. Biophys J (2010) 0.90
Quantitative interpretation of molecular dynamics simulations for X-ray photoelectron spectroscopy of aqueous solutions. J Chem Phys (2016) 0.90
Temperature dependence and energetics of single ions at the aqueous liquid-vapor interface. J Phys Chem B (2013) 0.88
Anion complexation and the Hofmeister effect. Angew Chem Int Ed Engl (2014) 0.87
Solvation Structure and Energetics of Single Ions at the Aqueous Liquid-Vapor Interface. Chem Phys Lett (2012) 0.82
Molecular dynamics simulations of nonpolarizable inorganic salt solution interfaces: NaCl, NaBr, and NaI in transferable intermolecular potential 4-point with charge dependent polarizability (TIP4P-QDP) water. J Chem Phys (2010) 0.81
Water-mediated ion-ion interactions are enhanced at the water vapor-liquid interface. Proc Natl Acad Sci U S A (2014) 0.81
Role of spatial ionic distribution on the energetics of hydrophobic assembly and properties of the water/hydrophobe interface. Phys Chem Chem Phys (2012) 0.81
Interfacial sensing by alveolar type II cells: a new concept in lung physiology? Am J Physiol Cell Physiol (2011) 0.79
Free energetics of carbon nanotube association in pure and aqueous ionic solutions. J Phys Chem B (2012) 0.79
Charge equilibration force fields for molecular dynamics simulations of lipids, bilayers, and integral membrane protein systems. Biochim Biophys Acta (2011) 0.79
Protein denaturants at aqueous-hydrophobic interfaces: self-consistent correlation between induced interfacial fluctuations and denaturant stability at the interface. J Phys Chem B (2014) 0.79
Structure of the nanobubble clusters of dissolved air in liquid media. J Biol Phys (2011) 0.79
Polarizable molecular interactions in condensed phase and their equivalent nonpolarizable models. J Chem Phys (2014) 0.79
Local Fluctuations in Solution: Theory and Applications. Adv Chem Phys (2013) 0.78
Hofmeister effect in confined spaces: halogen ions and single molecule detection. Biophys J (2011) 0.78
Necessity of capillary modes in a minimal model of nanoscale hydrophobic solvation. Proc Natl Acad Sci U S A (2016) 0.78
Ion enrichment on the hydrophobic carbon-based surface in aqueous salt solutions due to cation-π interactions. Sci Rep (2013) 0.78
Liquid-vapor interfacial properties of aqueous solutions of guanidinium and methyl guanidinium chloride: influence of molecular orientation on interface fluctuations. J Phys Chem B (2013) 0.78
Ion-specific induced fluctuations and free energetics of aqueous protein hydrophobic interfaces: toward connecting to specific-ion behaviors at aqueous liquid-vapor interfaces. J Phys Chem B (2014) 0.78
Calculation of the intrinsic solvation free energy profile of an ionic penetrant across a liquid-liquid interface with computer simulations. J Phys Chem B (2013) 0.77
Ice-nucleating bacteria control the order and dynamics of interfacial water. Sci Adv (2016) 0.77
Association of alkanes with the aqueous liquid-vapor interface: a reference system for interpreting hydrophobicity generally through interfacial fluctuations. Phys Chem Chem Phys (2014) 0.76
Lysozyme stability and amyloid fibrillization dependence on Hofmeister anions in acidic pH. J Biol Inorg Chem (2015) 0.76
Solvation structure of the halides from x-ray absorption spectroscopy. J Chem Phys (2016) 0.75
The opposite effects of sodium and potassium cations on water dynamics. Chem Sci (2016) 0.75
Metal Ion Modeling Using Classical Mechanics. Chem Rev (2017) 0.75
Origin of Hofmeister Effects for Complex Systems. PLoS One (2015) 0.75
Kinetics and mechanism of nanoparticles-catalyzed piperidinolysis of anionic phenyl salicylate. ScientificWorldJournal (2014) 0.75
Increased fraction of low-density structures in aqueous solutions of fluoride. J Chem Phys (2011) 0.75
The role of halide ions in the anisotropic growth of gold nanoparticles: a microscopic, atomistic perspective. Phys Chem Chem Phys (2016) 0.75
Free energetics of carbon nanotube association in aqueous inorganic NaI salt solutions: Temperature effects using all-atom molecular dynamics simulations. J Comput Chem (2015) 0.75
Bulk and interfacial aqueous fluoride: an investigation via first principles molecular dynamics. J Phys Chem A (2009) 0.75
Electrolytes induce long-range orientational order and free energy changes in the H-bond network of bulk water. Sci Adv (2016) 0.75
Surface evolution of manganese chloride aqueous droplets resulting in self-suppressed evaporation. Sci Rep (2015) 0.75
Rate of bubble coalescence following quasi-static approach: screening and neutralization of the electric double layer. Sci Rep (2014) 0.75
Phase-transfer energetics of small-molecule alcohols across the water-hexane interface: molecular dynamics simulations using charge equilibration models. J Mol Graph Model (2010) 0.75
Ion specific effects: decoupling ion-ion and ion-water interactions. Phys Chem Chem Phys (2015) 0.75
Cation-Selective Channel Regulated by Anions According to Their Hofmeister Ranking. Angew Chem Int Ed Engl (2017) 0.75
Structural and electrostatic effects at the surfaces of size- and charge-selected aqueous nanodrops. Chem Sci (2017) 0.75
How Water's Properties Are Encoded in Its Molecular Structure and Energies. Chem Rev (2017) 0.75
Partial breaking of the Coulombic ordering of ionic liquids confined in carbon nanopores. Nat Mater (2017) 0.75
Structural and technical details of the Kirkwood-Buff integrals from the optimization of ionic force fields: focus on fluorides. Eur Phys J E Soft Matter (2012) 0.75
Update of the CHARMM all-atom additive force field for lipids: validation on six lipid types. J Phys Chem B (2010) 8.70
Interface connections of a transmembrane voltage sensor. Proc Natl Acad Sci U S A (2005) 2.92
Structure and hydration of membranes embedded with voltage-sensing domains. Nature (2009) 2.15
Experimental validation of molecular dynamics simulations of lipid bilayers: a new approach. Biophys J (2004) 2.09
A voltage-sensor water pore. Biophys J (2006) 1.63
Arginine in membranes: the connection between molecular dynamics simulations and translocon-mediated insertion experiments. J Membr Biol (2010) 1.58
Insertion of short transmembrane helices by the Sec61 translocon. Proc Natl Acad Sci U S A (2009) 1.31
Unified molecular picture of the surfaces of aqueous acid, base, and salt solutions. J Phys Chem B (2005) 1.30
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
Self-induced docking site of a deeply embedded peripheral membrane protein. Biophys J (2006) 1.14
Investigation of finite system-size effects in molecular dynamics simulations of lipid bilayers. J Phys Chem B (2006) 1.12
Water wires in atomistic models of the Hv1 proton channel. Biochim Biophys Acta (2011) 1.07
Down-state model of the voltage-sensing domain of a potassium channel. Biophys J (2010) 1.06
Air-liquid interfaces of aqueous solutions containing ammonium and sulfate: spectroscopic and molecular dynamics studies. J Phys Chem B (2005) 1.06
Structure and dynamics of the aqueous liquid-vapor interface: a comprehensive particle-based simulation study. J Phys Chem B (2006) 1.04
Dynamics of SecY translocons with translocation-defective mutations. Structure (2010) 1.02
Separating instability from aggregation propensity in γS-crystallin variants. Biophys J (2011) 1.01
Allosteric mechanism of water-channel gating by Ca2+-calmodulin. Nat Struct Mol Biol (2013) 0.98
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
Spectral signatures of the pentagonal water cluster in bacteriorhodopsin. Chemphyschem (2008) 0.96
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
Acyl-chain methyl distributions of liquid-ordered and -disordered membranes. Biophys J (2011) 0.94
Structure and vibrational spectroscopy of salt water/air interfaces: predictions from classical molecular dynamics simulations. J Phys Chem B (2005) 0.94
Diffraction-based density restraints for membrane and membrane-peptide molecular dynamics simulations. Biophys J (2006) 0.90
Watching the low-frequency motions in aqueous salt solutions: the terahertz vibrational signatures of hydrated ions. J Am Chem Soc (2011) 0.90
Relation between surface tension and ion adsorption at the air-water interface: a molecular dynamics simulation study. J Phys Chem A (2009) 0.90
Proton-coupled dynamics in lactose permease. Structure (2012) 0.89
Ion spatial distributions at the liquid-vapor interface of aqueous potassium fluoride solutions. Phys Chem Chem Phys (2008) 0.89
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
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
Thermodynamics of iodide adsorption at the instantaneous air-water interface. J Chem Phys (2013) 0.87
Microscopic wetting of mixed self-assembled monolayers: a molecular dynamics study. J Phys Chem B (2009) 0.87
Methyl group dynamics as a probe of the protein dynamical transition. J Am Chem Soc (2004) 0.87
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
Microscopic origin of gating current fluctuations in a potassium channel voltage sensor. Biophys J (2012) 0.86
Spatial dependence of protein-water collective hydrogen-bond dynamics. Phys Rev Lett (2013) 0.85
Ion specificity at the peptide bond: molecular dynamics simulations of N-methylacetamide in aqueous salt solutions. J Phys Chem B (2010) 0.84
Solvation of magnesium dication: molecular dynamics simulation and vibrational spectroscopic study of magnesium chloride in aqueous solutions. J Phys Chem A (2010) 0.83
Inertial suppression of protein dynamics in a binary glycerol-trehalose glass. J Phys Chem B (2006) 0.82
Coupling of retinal, protein, and water dynamics in squid rhodopsin. Biophys J (2010) 0.82
Coupling between the voltage-sensing and pore domains in a voltage-gated potassium channel. Biochim Biophys Acta (2012) 0.82
A transporter converted into a sensor, a phototaxis signaling mutant of bacteriorhodopsin at 3.0 Å. J Mol Biol (2011) 0.82
Molecular dynamics simulations of a pulmonary surfactant protein B peptide in a lipid monolayer. Biophys J (2003) 0.82
Sensitivity of 2D IR spectra to peptide helicity: a concerted experimental and simulation study of an octapeptide. J Phys Chem B (2009) 0.81
Voltage Sensing in Membranes: From Macroscopic Currents to Molecular Motions. J Membr Biol (2015) 0.80
Re-examining the properties of the aqueous vapor-liquid interface using dispersion corrected density functional theory. J Chem Phys (2011) 0.80
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
Dynamics of the internal water molecules in squid rhodopsin. Biophys J (2009) 0.79
Structural dynamics of the S4 voltage-sensor helix in lipid bilayers lacking phosphate groups. J Phys Chem B (2011) 0.79
Crystal structure of cindoxin, the P450cin redox partner. Biochemistry (2014) 0.79
Nitrate ion photolysis in thin water films in the presence of bromide ions. J Phys Chem A (2011) 0.79
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
Assembly and Stability of α-Helical Membrane Proteins. Soft Matter (2012) 0.79
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
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
Electrostatic interactions and hydrogen bond dynamics in chloride pumping by halorhodopsin. Biochim Biophys Acta (2014) 0.77
Nitrate ion photochemistry at interfaces: a new mechanism for oxidation of alpha-pinene. Phys Chem Chem Phys (2008) 0.77
Hydroxyl radical at the air-water interface. J Am Chem Soc (2004) 0.77
Molecular dynamics simulations of aqueous pullulan oligomers. Biomacromolecules (2005) 0.77
Terahertz absorption of dilute aqueous solutions. J Chem Phys (2012) 0.76
Effect of magnesium cation on the interfacial properties of aqueous salt solutions. J Phys Chem A (2010) 0.76
Hydration dynamics in a partially denatured ensemble of the globular protein human alpha-lactalbumin investigated with molecular dynamics simulations. Biophys J (2008) 0.76
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
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
Surface organization of aqueous MgCl2 and application to atmospheric marine aerosol chemistry. Proc Natl Acad Sci U S A (2010) 0.75
Interactions of gaseous HNO3 and water with individual and mixed alkyl self-assembled monolayers at room temperature. Phys Chem Chem Phys (2014) 0.75
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
Enhanced surface photochemistry in chloride-nitrate ion mixtures. Phys Chem Chem Phys (2008) 0.75
Interactions of Cl- and OH radical in aqueous solution. J Phys Chem A (2009) 0.75
Hot and crowded: new insights into the dynamics of thermophilic enzymes from multiscale modeling. Biophys J (2011) 0.75
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
Festschrift in the honor of Stephen H. White's 70th Birthday. J Membr Biol (2011) 0.75
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
Dissociation of strong acid revisited: X-ray photoelectron spectroscopy and molecular dynamics simulations of HNO3 in water. J Phys Chem B (2011) 0.75
On NO3--H2O interactions in aqueous solutions and at interfaces. J Chem Phys (2006) 0.75
Hygroscopic growth and deliquescence of NaCl nanoparticles mixed with surfactant SDS. J Phys Chem B (2010) 0.75
Molecular dynamics simulations of the solution-air interface of aqueous sodium nitrate. J Phys Chem A (2007) 0.75
Interaction of water vapor with the surfaces of imidazolium-based ionic liquid nanoparticles and thin films. J Phys Chem B (2012) 0.75