Published in Proc Natl Acad Sci U S A on December 11, 2008
Water in cavity-ligand recognition. J Am Chem Soc (2010) 1.63
Characterizing hydrophobicity of interfaces by using cavity formation, solute binding, and water correlations. Proc Natl Acad Sci U S A (2009) 1.54
Dewetting-controlled binding of ligands to hydrophobic pockets. Phys Rev Lett (2009) 1.42
Sitting at the edge: how biomolecules use hydrophobicity to tune their interactions and function. J Phys Chem B (2012) 1.40
Fluctuations of water near extended hydrophobic and hydrophilic surfaces. J Phys Chem B (2010) 1.36
Instantaneous liquid interfaces. J Phys Chem B (2010) 1.35
Interfaces and hydrophobic interactions in receptor-ligand systems: A level-set variational implicit solvent approach. J Chem Phys (2009) 1.22
Extended surfaces modulate hydrophobic interactions of neighboring solutes. Proc Natl Acad Sci U S A (2011) 1.14
An improved coarse-grained model of solvation and the hydrophobic effect. J Chem Phys (2011) 1.02
Interfacial thermodynamics of confined water near molecularly rough surfaces. Faraday Discuss (2010) 0.97
The role of conserved waters in conformational transitions of Q61H K-ras. PLoS Comput Biol (2012) 0.90
Pathways to dewetting in hydrophobic confinement. Proc Natl Acad Sci U S A (2015) 0.89
Role of electrostatics in modulating hydrophobic interactions and barriers to hydrophobic assembly. J Phys Chem B (2010) 0.87
Molecular explanation for why talc surfaces can be both hydrophilic and hydrophobic. J Am Chem Soc (2011) 0.86
Calculation of local water densities in biological systems: a comparison of molecular dynamics simulations and the 3D-RISM-KH molecular theory of solvation. J Phys Chem B (2010) 0.85
Phase-field approach to implicit solvation of biomolecules with Coulomb-field approximation. J Chem Phys (2013) 0.84
Activated drying in hydrophobic nanopores and the line tension of water. Proc Natl Acad Sci U S A (2012) 0.83
Unraveling the hydrophobic effect, one molecule at a time. Proc Natl Acad Sci U S A (2011) 0.82
Pre-transition effects mediate forces of assembly between transmembrane proteins. Elife (2016) 0.81
Necessity of capillary modes in a minimal model of nanoscale hydrophobic solvation. Proc Natl Acad Sci U S A (2016) 0.78
Hydrophobic-induced Surface Reorganization: Molecular Dynamics Simulations of Water Nanodroplet on Perfluorocarbon Self-Assembled Monolayers. Soft Matter (2010) 0.77
Electrostatic contribution from solvent in modulating single-walled carbon nanotube association. J Chem Phys (2014) 0.76
Spontaneous recovery of superhydrophobicity on nanotextured surfaces. Proc Natl Acad Sci U S A (2016) 0.76
Force field measurements within the exclusion zone of water. J Biol Phys (2011) 0.75
Some factors in the interpretation of protein denaturation. Adv Protein Chem (1959) 24.89
Dominant forces in protein folding. Biochemistry (1990) 15.34
Water conduction through the hydrophobic channel of a carbon nanotube. Nature (2001) 9.40
Interfaces and the driving force of hydrophobic assembly. Nature (2005) 8.54
An information theory model of hydrophobic interactions. Proc Natl Acad Sci U S A (1996) 3.40
Hydrophobic collapse in multidomain protein folding. Science (2004) 2.94
Observation of a dewetting transition in the collapse of the melittin tetramer. Nature (2005) 2.93
Water in nonpolar confinement: from nanotubes to proteins and beyond. Annu Rev Phys Chem (2008) 2.57
Drying-induced hydrophobic polymer collapse. Proc Natl Acad Sci U S A (2002) 2.56
Dewetting-induced collapse of hydrophobic particles. Proc Natl Acad Sci U S A (2003) 2.42
Recent progress in understanding hydrophobic interactions. Proc Natl Acad Sci U S A (2006) 2.37
Cooperative water filling of a nonpolar protein cavity observed by high-pressure crystallography and simulation. Proc Natl Acad Sci U S A (2005) 1.91
Hydrophobic hydration from small to large lengthscales: Understanding and manipulating the crossover. Proc Natl Acad Sci U S A (2005) 1.88
Hydrophobicity of protein surfaces: Separating geometry from chemistry. Proc Natl Acad Sci U S A (2008) 1.85
Gaussian field model of fluids with an application to polymeric fluids. Phys Rev E Stat Phys Plasmas Fluids Relat Interdiscip Topics (1993) 1.69
Solvent coarse-graining and the string method applied to the hydrophobic collapse of a hydrated chain. Proc Natl Acad Sci U S A (2007) 1.67
On the mechanism of hydrophobic association of nanoscopic solutes. J Am Chem Soc (2005) 1.61
Effect of solute size and solute-water attractive interactions on hydration water structure around hydrophobic solutes. J Am Chem Soc (2001) 1.57
Effects of lengthscales and attractions on the collapse of hydrophobic polymers in water. Proc Natl Acad Sci U S A (2007) 1.49
Slippage of water past superhydrophobic carbon nanotube forests in microchannels. Phys Rev Lett (2006) 1.39
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
Temperature dependence of the hydrophobic hydration and interaction of simple solutes: an examination of five popular water models. J Chem Phys (2004) 1.27
The dewetting transition and the hydrophobic effect. J Am Chem Soc (2007) 1.20
Confined water: a Mercedes-Benz model study. J Phys Chem B (2006) 1.12
Simulated surface tensions of common water models. J Chem Phys (2007) 1.05
Macroscopically ordered water in nanopores. Proc Natl Acad Sci U S A (2008) 1.02
Capillary waves at liquid-vapor interfaces: a molecular dynamics simulation. Phys Rev E Stat Phys Plasmas Fluids Relat Interdiscip Topics (1999) 1.00
Water-like solvation thermodynamics in a spherically symmetric solvent model with two characteristic lengths. Proc Natl Acad Sci U S A (2007) 0.99
Coarse-grained modeling of the interface between water and heterogeneous surfaces. Faraday Discuss (2009) 0.96
Capillary waves at the liquid-vapor interface and the surface tension of water. J Chem Phys (2006) 0.95
Water between plates in the presence of an electric field in an open system. J Phys Chem B (2005) 0.93
Water-hydrocarbon interfaces: effect of hydrocarbon branching on interfacial structure. J Phys Chem B (2006) 0.79
Intrinsic rates and activation free energies from single-molecule pulling experiments. Phys Rev Lett (2006) 4.04
Theory, analysis, and interpretation of single-molecule force spectroscopy experiments. Proc Natl Acad Sci U S A (2008) 3.51
Optimized molecular dynamics force fields applied to the helix-coil transition of polypeptides. J Phys Chem B (2009) 3.17
Are current molecular dynamics force fields too helical? Biophys J (2008) 3.13
Reaction coordinates and rates from transition paths. Proc Natl Acad Sci U S A (2005) 3.12
Coarse master equations for peptide folding dynamics. J Phys Chem B (2008) 3.01
Water in nonpolar confinement: from nanotubes to proteins and beyond. Annu Rev Phys Chem (2008) 2.57
Osmotic water transport through carbon nanotube membranes. Proc Natl Acad Sci U S A (2003) 2.41
Water-gated mechanism of proton translocation by cytochrome c oxidase. Biochim Biophys Acta (2003) 2.26
SAXS ensemble refinement of ESCRT-III CHMP3 conformational transitions. Structure (2011) 2.24
Crystal structure and allosteric activation of protein kinase C βII. Cell (2011) 2.19
Binding-induced folding of a natively unstructured transcription factor. PLoS Comput Biol (2008) 2.04
Molecular dynamics simulations of Alzheimer's beta-amyloid protofilaments. J Mol Biol (2005) 1.99
Reactive flux and folding pathways in network models of coarse-grained protein dynamics. J Chem Phys (2009) 1.93
Cooperative water filling of a nonpolar protein cavity observed by high-pressure crystallography and simulation. Proc Natl Acad Sci U S A (2005) 1.91
Slow protein conformational dynamics from multiple experimental structures: the helix/sheet transition of arc repressor. Structure (2005) 1.86
Proton transport through water-filled carbon nanotubes. Phys Rev Lett (2003) 1.86
Extracting kinetics from single-molecule force spectroscopy: nanopore unzipping of DNA hairpins. Biophys J (2007) 1.78
Electric field and temperature effects on water in the narrow nonpolar pores of carbon nanotubes. J Chem Phys (2004) 1.78
Coarse-grained models for simulations of multiprotein complexes: application to ubiquitin binding. J Mol Biol (2007) 1.74
Coordinate-dependent diffusion in protein folding. Proc Natl Acad Sci U S A (2009) 1.73
Pore opening and closing of a pentameric ligand-gated ion channel. Proc Natl Acad Sci U S A (2010) 1.71
Peptide loop-closure kinetics from microsecond molecular dynamics simulations in explicit solvent. J Am Chem Soc (2002) 1.69
Single-file transport of water molecules through a carbon nanotube. Phys Rev Lett (2002) 1.67
Coarse master equation from Bayesian analysis of replica molecular dynamics simulations. J Phys Chem B (2005) 1.64
Water clusters in nonpolar cavities. Proc Natl Acad Sci U S A (2004) 1.59
Nucleic acid transport through carbon nanotube membranes. Proc Natl Acad Sci U S A (2004) 1.58
Diffusive model of protein folding dynamics with Kramers turnover in rate. Phys Rev Lett (2006) 1.53
Convergence and error estimation in free energy calculations using the weighted histogram analysis method. J Comput Chem (2011) 1.52
Diffusion and electrophoretic mobility of single-stranded RNA from molecular dynamics simulations. Biophys J (2004) 1.49
Watching a signaling protein function in real time via 100-ps time-resolved Laue crystallography. Proc Natl Acad Sci U S A (2012) 1.46
Pulling direction as a reaction coordinate for the mechanical unfolding of single molecules. J Phys Chem B (2008) 1.46
Peptide folding kinetics from replica exchange molecular dynamics. Phys Rev E Stat Nonlin Soft Matter Phys (2008) 1.45
Ion transport through membrane-spanning nanopores studied by molecular dynamics simulations and continuum electrostatics calculations. Biophys J (2005) 1.43
Catalytic mechanism of RNA backbone cleavage by ribonuclease H from quantum mechanics/molecular mechanics simulations. J Am Chem Soc (2011) 1.42
Prediction of charge-induced molecular alignment of biomolecules dissolved in dilute liquid-crystalline phases. Biophys J (2004) 1.38
The Vps27/Hse1 complex is a GAT domain-based scaffold for ubiquitin-dependent sorting. Dev Cell (2007) 1.36
Native contacts determine protein folding mechanisms in atomistic simulations. Proc Natl Acad Sci U S A (2013) 1.33
Glutamic acid 242 is a valve in the proton pump of cytochrome c oxidase. Proc Natl Acad Sci U S A (2008) 1.31
Structure and dynamics of parallel beta-sheets, hydrophobic core, and loops in Alzheimer's A beta fibrils. Biophys J (2007) 1.26
Thermodynamics and kinetics of protein folding under confinement. Proc Natl Acad Sci U S A (2008) 1.26
Protein conformational transitions explored by mixed elastic network models. Proteins (2007) 1.26
Protein folding kinetics under force from molecular simulation. J Am Chem Soc (2008) 1.25
Artificial reaction coordinate "tunneling" in free-energy calculations: the catalytic reaction of RNase H. J Comput Chem (2009) 1.24
Hybrid structural model of the complete human ESCRT-0 complex. Structure (2009) 1.23
Solution structure of the ESCRT-I complex by small-angle X-ray scattering, EPR, and FRET spectroscopy. Proc Natl Acad Sci U S A (2011) 1.22
Replica exchange simulations of transient encounter complexes in protein-protein association. Proc Natl Acad Sci U S A (2008) 1.21
The molecular mechanism of substrate engagement and immunosuppressant inhibition of calcineurin. PLoS Biol (2013) 1.21
Phosphate release coupled to rotary motion of F1-ATPase. Proc Natl Acad Sci U S A (2013) 1.18
Kinetics and mechanism of proton transport across membrane nanopores. Phys Rev Lett (2006) 1.14
Molecular binding: Under water's influence. Nat Chem (2010) 1.13
Structural basis of p38α regulation by hematopoietic tyrosine phosphatase. Nat Chem Biol (2011) 1.11
Structural rigidity of a large cavity-containing protein revealed by high-pressure crystallography. J Mol Biol (2006) 1.10
Metastable water clusters in the nonpolar cavities of the thermostable protein tetrabrachion. J Am Chem Soc (2007) 1.10
Coarse nonlinear dynamics and metastability of filling-emptying transitions: water in carbon nanotubes. Phys Rev Lett (2005) 1.09
Slow conformational dynamics and unfolding of the calmodulin C-terminal domain. J Am Chem Soc (2007) 1.09
Nonspecific binding limits the number of proteins in a cell and shapes their interaction networks. Proc Natl Acad Sci U S A (2010) 1.06
Solution structure of the ESCRT-I and -II supercomplex: implications for membrane budding and scission. Structure (2012) 1.06
Water in the polar and nonpolar cavities of the protein interleukin-1β. J Phys Chem B (2010) 1.05
Effect of flexibility on hydrophobic behavior of nanotube water channels. J Chem Phys (2005) 1.04
Macroscopically ordered water in nanopores. Proc Natl Acad Sci U S A (2008) 1.02
Kinetic models of redox-coupled proton pumping. Proc Natl Acad Sci U S A (2007) 1.02
Kinetic gating of the proton pump in cytochrome c oxidase. Proc Natl Acad Sci U S A (2009) 1.01
Atomistic insights into rhodopsin activation from a dynamic model. J Am Chem Soc (2008) 1.00
Comment on "Force-clamp spectroscopy monitors the folding trajectory of a single protein". Science (2005) 1.00
Protein side-chain motion and hydration in proton-transfer pathways. Results for cytochrome p450cam. J Am Chem Soc (2003) 1.00
Differential inhibition of HIV-1 and SIV envelope-mediated cell fusion by C34 peptides derived from the C-terminal heptad repeat of gp41 from diverse strains of HIV-1, HIV-2, and SIV. J Med Chem (2005) 0.99
Drying transition in the hydrophobic gate of the GLIC channel blocks ion conduction. Biophys J (2012) 0.99
Error and efficiency of replica exchange molecular dynamics simulations. J Chem Phys (2009) 0.99
New perspectives on proton pumping in cellular respiration. Chem Rev (2015) 0.99
Gating transition of pentameric ligand-gated ion channels. Biophys J (2009) 0.99
Identity of distributions of direct uphill and downhill translocation times for particles traversing membrane channels. Phys Rev Lett (2006) 0.98
Stoichiometry of proton translocation by respiratory complex I and its mechanistic implications. Proc Natl Acad Sci U S A (2012) 0.98
Interfacial thermodynamics of confined water near molecularly rough surfaces. Faraday Discuss (2010) 0.97
Resting and active states of the ERK2:HePTP complex. J Am Chem Soc (2011) 0.97
Mechanism and energetics by which glutamic acid 242 prevents leaks in cytochrome c oxidase. Biochim Biophys Acta (2009) 0.96
Hydrophobicity maps of the N-peptide coiled coil of HIV-1 gp41. Biochemistry (2002) 0.95
Thermostat artifacts in replica exchange molecular dynamics simulations. J Chem Theory Comput (2009) 0.93
Layering and position-dependent diffusive dynamics of confined fluids. Phys Rev Lett (2008) 0.93
Diffusion models of protein folding. Phys Chem Chem Phys (2011) 0.93
Theory and simulation of ion conduction in the pentameric GLIC channel. J Chem Theory Comput (2012) 0.91
Proton-pumping mechanism of cytochrome c oxidase: a kinetic master-equation approach. Biochim Biophys Acta (2011) 0.90
Dynamics of the glutamic acid 242 side chain in cytochrome c oxidase. Biochim Biophys Acta (2007) 0.90
Dynamics of cholesterol exchange in the oxysterol binding protein family. J Mol Biol (2008) 0.90
A maximum entropy approach to the study of residue-specific backbone angle distributions in α-synuclein, an intrinsically disordered protein. Protein Sci (2014) 0.88
Characterization of a dynamic string method for the construction of transition pathways in molecular reactions. J Phys Chem B (2012) 0.88
How mitogen-activated protein kinases recognize and phosphorylate their targets: A QM/MM study. J Am Chem Soc (2009) 0.87
Membrane-elasticity model of Coatless vesicle budding induced by ESCRT complexes. PLoS Comput Biol (2012) 0.87
Atomic-resolution structural information from scattering experiments on macromolecules in solution. Phys Rev E Stat Nonlin Soft Matter Phys (2013) 0.87
Energetics of direct and water-mediated proton-coupled electron transfer. J Am Chem Soc (2011) 0.87
Single-file water in nanopores. Phys Chem Chem Phys (2011) 0.87
Prevention of leak in the proton pump of cytochrome c oxidase. Biochim Biophys Acta (2008) 0.86
Interface-resolved network of protein-protein interactions. PLoS Comput Biol (2013) 0.86
Biochemistry. Unfolding the secrets of calmodulin. Science (2009) 0.83
Effects of electric fields on proton transport through water chains. J Chem Phys (2006) 0.83
A one-dimensional dipole lattice model for water in narrow nanopores. J Chem Phys (2009) 0.82
Theoretical study of the mechanism of the hydride transfer between ferredoxin-NADP+ reductase and NADP+: the role of Tyr303. J Am Chem Soc (2012) 0.81
Biological proton pumping in an oscillating electric field. Phys Rev Lett (2009) 0.79
Energetics and dynamics of proton transfer reactions along short water wires. Phys Chem Chem Phys (2011) 0.79
Error and efficiency of simulated tempering simulations. J Chem Phys (2010) 0.78