Published in Proc Natl Acad Sci U S A on March 05, 2012
Solvent fluctuations in hydrophobic cavity-ligand binding kinetics. Proc Natl Acad Sci U S A (2013) 1.09
How hydrophobic drying forces impact the kinetics of molecular recognition. Proc Natl Acad Sci U S A (2013) 0.94
Role of water and steric constraints in the kinetics of cavity-ligand unbinding. Proc Natl Acad Sci U S A (2015) 0.93
Pathways to dewetting in hydrophobic confinement. Proc Natl Acad Sci U S A (2015) 0.89
Numerical experiments on evaporation and explosive boiling of ultra-thin liquid argon film on aluminum nanostructure substrate. Nanoscale Res Lett (2015) 0.86
Aluminum-induced entropy in biological systems: implications for neurological disease. J Toxicol (2014) 0.84
Hydrophobic Gating of Ion Permeation in Magnesium Channel CorA. PLoS Comput Biol (2015) 0.83
Activated drying in hydrophobic nanopores and the line tension of water. Proc Natl Acad Sci U S A (2012) 0.83
Carbohydrate recognition by RpfB from Mycobacterium tuberculosis unveiled by crystallographic and molecular dynamics analyses. Biophys J (2013) 0.83
A self-consistent phase-field approach to implicit solvation of charged molecules with Poisson-Boltzmann electrostatics. J Chem Phys (2015) 0.76
Stochastic level-set variational implicit-solvent approach to solute-solvent interfacial fluctuations. J Chem Phys (2016) 0.75
Effect of material flexibility on the thermodynamics and kinetics of hydrophobically induced evaporation of water. Proc Natl Acad Sci U S A (2017) 0.75
Anomalous water expulsion from carbon-based rods at high humidity. Nat Nanotechnol (2016) 0.75
Canonical dynamics: Equilibrium phase-space distributions. Phys Rev A Gen Phys (1985) 26.82
Some factors in the interpretation of protein denaturation. Adv Protein Chem (1959) 24.89
Interfaces and the driving force of hydrophobic assembly. Nature (2005) 8.54
A ligand-binding pocket in the dengue virus envelope glycoprotein. Proc Natl Acad Sci U S A (2003) 7.76
Transition path sampling: throwing ropes over rough mountain passes, in the dark. Annu Rev Phys Chem (2001) 7.13
Water as an active constituent in cell biology. Chem Rev (2007) 4.30
Self-cleaning surfaces--virtual realities. Nat Mater (2003) 3.00
Hydrophobic collapse in multidomain protein folding. Science (2004) 2.94
Constant-pressure equations of motion. Phys Rev A Gen Phys (1986) 2.40
Dewetting and hydrophobic interaction in physical and biological systems. Annu Rev Phys Chem (2009) 2.22
Hydrophobicity of protein surfaces: Separating geometry from chemistry. Proc Natl Acad Sci U S A (2008) 1.85
Sampling rare switching events in biochemical networks. Phys Rev Lett (2005) 1.78
Pore opening and closing of a pentameric ligand-gated ion channel. Proc Natl Acad Sci U S A (2010) 1.71
Simulating rare events in equilibrium or nonequilibrium stochastic systems. J Chem Phys (2006) 1.50
Dynamics of capillary drying in water. Phys Rev Lett (2003) 1.34
Anti-icing superhydrophobic coatings. Langmuir (2009) 1.32
Effect of pressure on the phase behavior and structure of water confined between nanoscale hydrophobic and hydrophilic plates. Phys Rev E Stat Nonlin Soft Matter Phys (2006) 1.30
Mapping hydrophobicity at the nanoscale: applications to heterogeneous surfaces and proteins. Faraday Discuss (2010) 1.24
The dewetting transition and the hydrophobic effect. J Am Chem Soc (2007) 1.20
Forward flux sampling for rare event simulations. J Phys Condens Matter (2009) 1.07
Liquid-vapor oscillations of water nanoconfined between hydrophobic disks: thermodynamics and kinetics. J Phys Chem B (2010) 1.00
Solubility and molecular conformations of n-alkane chains in water. J Phys Chem B (2009) 0.91
Optimizing the sampling and staging for simulations of rare events via forward flux sampling schemes. J Chem Phys (2008) 0.89
Fluctuations in number of water molecules confined between nanoparticles. J Phys Chem B (2010) 0.89
Energetics: a new field of applications for hydrophobic zeolites. J Am Chem Soc (2001) 0.86
Intrusion and extrusion of water in hydrophobic mesopores. J Chem Phys (2004) 0.85
Kinetics and reaction coordinate for the isomerization of alanine dipeptide by a forward flux sampling protocol. J Chem Phys (2009) 0.84
Hydrophobicity of protein surfaces: Separating geometry from chemistry. Proc Natl Acad Sci U S A (2008) 1.85
Effect of surface polarity on water contact angle and interfacial hydration structure. J Phys Chem B (2007) 1.31
Effect of pressure on the phase behavior and structure of water confined between nanoscale hydrophobic and hydrophilic plates. Phys Rev E Stat Nonlin Soft Matter Phys (2006) 1.30
The liquid-liquid transition in supercooled ST2 water: a comparison between umbrella sampling and well-tempered metadynamics. Faraday Discuss (2013) 1.30
Enhanced surface hydrophobicity by coupling of surface polarity and topography. Proc Natl Acad Sci U S A (2009) 1.20
A computational study of hydration, solution structure, and dynamics in dilute carbohydrate solutions. J Chem Phys (2005) 1.09
Systematic determination of order parameters for chain dynamics using diffusion maps. Proc Natl Acad Sci U S A (2010) 1.07
Liquid-liquid transition in ST2 water. J Chem Phys (2012) 1.03
Water-like solvation thermodynamics in a spherically symmetric solvent model with two characteristic lengths. Proc Natl Acad Sci U S A (2007) 0.99
Generalization of the Wang-Landau method for off-lattice simulations. Phys Rev E Stat Nonlin Soft Matter Phys (2002) 0.98
Integrating diffusion maps with umbrella sampling: application to alanine dipeptide. J Chem Phys (2011) 0.95
Properties of model atomic free-standing thin films. J Chem Phys (2011) 0.95
Phase transitions induced by nanoconfinement in liquid water. Phys Rev Lett (2009) 0.95
Structure of the first- and second-neighbor shells of simulated water: quantitative relation to translational and orientational order. Phys Rev E Stat Nonlin Soft Matter Phys (2007) 0.92
Solubility and molecular conformations of n-alkane chains in water. J Phys Chem B (2009) 0.91
Effect of temperature on the structure and phase behavior of water confined by hydrophobic, hydrophilic, and heterogeneous surfaces. J Phys Chem B (2009) 0.90
Fluid-phase behavior of binary mixtures in which one component can have two critical points. J Chem Phys (2006) 0.88
A computational investigation of thermodynamics, structure, dynamics and solvation behavior in modified water models. J Chem Phys (2008) 0.88
Family of tunable spherically symmetric potentials that span the range from hard spheres to waterlike behavior. Phys Rev E Stat Nonlin Soft Matter Phys (2006) 0.87
Thermodynamic mechanism for solution phase chiral amplification via a lattice model. Proc Natl Acad Sci U S A (2009) 0.87
Free energy barriers to evaporation of water in hydrophobic confinement. J Phys Chem B (2012) 0.86
Molecular structural order and anomalies in liquid silica. Phys Rev E Stat Nonlin Soft Matter Phys (2002) 0.85
Structural order in glassy water. Phys Rev E Stat Nonlin Soft Matter Phys (2005) 0.83
Lindemann measures for the solid-liquid phase transition. J Chem Phys (2007) 0.83
Suppression of sub-surface freezing in free-standing thin films of a coarse-grained model of water. Phys Chem Chem Phys (2014) 0.83
Dissecting the energetics of hydrophobic hydration of polypeptides. J Phys Chem B (2011) 0.83
Evolution from surface-influenced to bulk-like dynamics in nanoscopically confined water. J Phys Chem B (2009) 0.83
Effect of surface polarity on the structure and dynamics of water in nanoscale confinement. J Phys Chem B (2009) 0.82
Waterlike glass polyamorphism in a monoatomic isotropic Jagla model. J Chem Phys (2011) 0.82
A computational investigation of the phase behavior and capillary sublimation of water confined between nanoscale hydrophobic plates. J Chem Phys (2012) 0.82
An experimental and computational investigation of spontaneous lasso formation in microcin J25. Biophys J (2010) 0.81
Temperature and length scale dependence of solvophobic solvation in a single-site water-like liquid. J Chem Phys (2013) 0.81
Computational study of the stability of the miniprotein trp-cage, the GB1 β-hairpin, and the AK16 peptide, under negative pressure. J Phys Chem B (2014) 0.81
Structure, dynamics, and thermodynamics of a family of potentials with tunable softness. J Chem Phys (2011) 0.81
Role of hydrophobic hydration in protein stability: a 3D water-explicit protein model exhibiting cold and heat denaturation. J Phys Chem B (2012) 0.80
The effect of sequence on the conformational stability of a model heteropolymer in explicit water. J Chem Phys (2008) 0.80
Computational probes of molecular motion in the Lewis-Wahnstrom model for ortho-terphenyl. J Chem Phys (2006) 0.79
Computational characterization of the sequence landscape in simple protein alphabets. Proteins (2006) 0.79
Cooperative origin of low-density domains in liquid water. Phys Rev Lett (2002) 0.79
A computational study of the effect of matrix structural order on water sorption by Trp-cage miniproteins. J Phys Chem B (2015) 0.78
A water-explicit lattice model of heat-, cold-, and pressure-induced protein unfolding. Biophys J (2007) 0.78
Modeling simple amphiphilic solutes in a Jagla solvent. J Chem Phys (2012) 0.78
Thermodynamics: when a phase is born. Nature (2006) 0.78
Stability of proteins in the presence of carbohydrates; experiments and modeling using scaled particle theory. Biophys Chem (2006) 0.77
Non-monotonic dependence of water reorientation dynamics on surface hydrophilicity: competing effects of the hydration structure and hydrogen-bond strength. Phys Chem Chem Phys (2011) 0.77
Physics and chemistry of water and ice. Phys Chem Chem Phys (2011) 0.76
Molecular modeling of mechanical stresses on proteins in glassy matrices: formalism. J Chem Phys (2012) 0.76
Finite-size scaling study of the vapor-liquid critical properties of confined fluids: Crossover from three dimensions to two dimensions. J Chem Phys (2010) 0.76
Simultaneous determination of structural and thermodynamic effects of carbohydrate solutes on the thermal stability of ribonuclease A. J Am Chem Soc (2004) 0.76
Scaled particle theory for hard sphere pairs. I. Mathematical structure. J Chem Phys (2006) 0.76
Relaxation processes in liquids: variations on a theme by Stokes and Einstein. J Chem Phys (2013) 0.76
Structure-energy relations in hen egg white lysozyme observed during refolding from a quenched unfolded state. Chem Commun (Camb) (2009) 0.76
Structural and mechanical properties of glassy water in nanoscale confinement. Faraday Discuss (2009) 0.76
A coarse-grained protein model in a water-like solvent. Sci Rep (2013) 0.75
Phase behavior of a lattice hydrophobic oligomer in explicit water. J Phys Chem B (2012) 0.75
Phase transitions, Kauzmann curves, and inverse melting. Biophys Chem (2003) 0.75
Thermal stability of hydrophobic helical oligomers: a lattice simulation study in explicit water. J Phys Chem B (2012) 0.75
Molecular dynamics simulations of water permeation across Nafion membrane interfaces. J Phys Chem B (2014) 0.75
Computational investigation of order, structure, and dynamics in modified water models. J Phys Chem B (2005) 0.75
Novel computational probes of diffusive motion. J Phys Chem B (2005) 0.75
Monte Carlo simulations of high-pressure phase equilibria of CO2-H2O mixtures. J Phys Chem B (2011) 0.75
Effects of nonpolar solutes on the thermodynamic response functions of aqueous mixtures. J Chem Phys (2005) 0.75
Molecular dynamics study of carbon dioxide hydrate dissociation. J Phys Chem A (2011) 0.75
Viscosity of Nafion oligomers as a function of hydration and counterion type: a molecular dynamics study. J Phys Chem B (2014) 0.75
Creation and persistence of chiral asymmetry in a microscopically reversible molecular model. J Phys Chem B (2013) 0.75
Scaled particle theory for hard sphere pairs. II. Numerical analysis. J Chem Phys (2006) 0.75
Saddles in the energy landscape: extensivity and thermodynamic formalism. Phys Rev Lett (2004) 0.75
Thermodynamics and the glass transition in model energy landscapes. Phys Rev E Stat Nonlin Soft Matter Phys (2004) 0.75
Water's Thermal Pressure Drives the Temperature Dependence of Hydrophobic Hydration. J Phys Chem B (2017) 0.75
Method for efficient computation of the density of states in water-explicit biopolymer simulations on a lattice. J Phys Chem A (2007) 0.75
A computational investigation of attrition-enhanced chiral symmetry breaking in conglomerate crystals. J Chem Phys (2013) 0.75
Molecular dynamics simulations of water sorption in a perfluorosulfonic acid membrane. J Phys Chem B (2013) 0.75
Generating inherent structures of liquids: comparison of local minimization algorithms. J Chem Phys (2005) 0.75
Alternative view of self-diffusion and shear viscosity. J Phys Chem B (2005) 0.75
Chiral symmetry breaking in a microscopic model with asymmetric autocatalysis and inhibition. J Chem Phys (2010) 0.75