Published in Faraday Discuss on January 01, 2010
Adaptive multiscale molecular dynamics of macromolecular fluids. Phys Rev Lett (2010) 1.40
Rate constants for diffusive processes by partial path sampling. J Chem Phys (2004) 1.29
Rate constant and reaction coordinate of Trp-cage folding in explicit water. Biophys J (2008) 1.26
Formamide hydrolysis in alkaline aqueous solution: insight from Ab initio metadynamics calculations. Angew Chem Int Ed Engl (2006) 1.03
Predicting the reaction coordinates of millisecond light-induced conformational changes in photoactive yellow protein. Proc Natl Acad Sci U S A (2010) 1.02
Lipid bilayer perturbations around a transmembrane nanotube: a coarse grain molecular dynamics study. Biophys J (2005) 1.01
Interplay between structure and size in a critical crystal nucleus. Phys Rev Lett (2005) 1.00
The reweighted path ensemble. J Chem Phys (2010) 0.99
Structure and dynamics of model pore insertion into a membrane. Biophys J (2005) 0.98
Multiple state transition path sampling. J Chem Phys (2008) 0.95
Folding dynamics of the Trp-cage miniprotein: evidence for a native-like intermediate from combined time-resolved vibrational spectroscopy and molecular dynamics simulations. J Phys Chem B (2013) 0.94
Proton shuttles and phosphatase activity in soluble epoxide hydrolase. J Am Chem Soc (2007) 0.92
Hysteresis in clay swelling induced by hydrogen bonding: accurate prediction of swelling states. Langmuir (2006) 0.92
Reaction coordinates, one-dimensional Smoluchowski equations, and a test for dynamical self-consistency. J Chem Phys (2013) 0.91
Predicting the signaling state of photoactive yellow protein. Biophys J (2005) 0.90
Elucidating the locking mechanism of peptides onto growing amyloid fibrils through transition path sampling. Biophys J (2012) 0.90
A molecular mechanism of hysteresis in clay swelling. Angew Chem Int Ed Engl (2004) 0.90
Self-assembling cyclic peptides: molecular dynamics studies of dimers in polar and nonpolar solvents. J Phys Chem B (2006) 0.89
Recent progress in adaptive multiscale molecular dynamics simulations of soft matter. Phys Chem Chem Phys (2010) 0.89
Role of the prestructured surface cloud in crystal nucleation. Phys Rev Lett (2011) 0.86
Anisotropic aggregation in a simple model of isotropically polymer-coated nanoparticles. Phys Rev E Stat Nonlin Soft Matter Phys (2013) 0.85
Reaction coordinates for the crystal nucleation of colloidal suspensions extracted from the reweighted path ensemble. J Chem Phys (2011) 0.85
O2 evolution in the Fenton reaction. Chemistry (2003) 0.84
Adaptive single replica multiple state transition interface sampling. J Chem Phys (2013) 0.84
Accurate free energies of micelle formation. J Phys Chem B (2005) 0.83
Confinement-induced states in the folding landscape of the Trp-cage miniprotein. J Phys Chem B (2012) 0.82
Nonlinear reaction coordinate analysis in the reweighted path ensemble. J Chem Phys (2010) 0.82
Path finding on high-dimensional free energy landscapes. Phys Rev Lett (2012) 0.82
The influence of micelle formation on the stability of colloid surfactant mixtures. Phys Chem Chem Phys (2010) 0.80
Simultaneous computation of free energies and kinetics of rare events. Phys Rev E Stat Nonlin Soft Matter Phys (2005) 0.80
Multiple state transition interface sampling of alanine dipeptide in explicit solvent. J Chem Phys (2011) 0.80
Hydrophobic collapse of trigger factor monomer in solution. PLoS One (2013) 0.79
Crystallizing hard-sphere glasses by doping with active particles. Soft Matter (2014) 0.79
The HAMP signal relay domain adopts multiple conformational states through collective piston and tilt motions. PLoS Comput Biol (2013) 0.79
Interplay between folding and assembly of fibril-forming polypeptides. Phys Rev Lett (2013) 0.79
Computational study of phosphatase activity in soluble epoxide hydrolase: high efficiency through a water bridge mediated proton shuttle. J Am Chem Soc (2005) 0.79
(Un)Folding mechanisms of the FBP28 WW domain in explicit solvent revealed by multiple rare event simulation methods. Biophys J (2010) 0.79
Helix formation is a dynamical bottleneck in the recovery reaction of Photoactive Yellow Protein. Proteins (2008) 0.79
Can purely repulsive soft potentials predict micelle formation correctly? Phys Chem Chem Phys (2005) 0.78
Sampling the kinetic pathways of a micelle fusion and fission transition. J Chem Phys (2007) 0.78
Equilibrium and non-equilibrium cluster phases in colloids with competing interactions. Soft Matter (2014) 0.78
Effects of a mutation on the folding mechanism of a beta-hairpin. J Phys Chem B (2009) 0.78
Protonation of the chromophore in the photoactive yellow protein. J Phys Chem B (2007) 0.78
Statics and dynamics of free and hydrogen-bonded OH groups at the air/water interface. J Phys Chem B (2012) 0.78
Effect of excluded volume interactions on the interfacial properties of colloid-polymer mixtures. J Chem Phys (2008) 0.77
Reordering hydrogen bonds using hamiltonian replica exchange enhances sampling of conformational changes in biomolecular systems. J Phys Chem B (2009) 0.77
Acidity constants of lumiflavin from first principles molecular dynamics simulations. Phys Chem Chem Phys (2014) 0.77
The self-assembly mechanism of fibril-forming silk-based block copolymers. Phys Chem Chem Phys (2011) 0.77
Temperature-sensitive colloidal phase behavior induced by critical Casimir forces. J Chem Phys (2013) 0.77
Hydrolysis of cisplatin--a first-principles metadynamics study. Phys Chem Chem Phys (2010) 0.76
Prediction of a stable associated liquid of short amyloidogenic peptides. Phys Chem Chem Phys (2015) 0.76
Modelling critical Casimir force induced self-assembly experiments on patchy colloidal dumbbells. Soft Matter (2017) 0.75
Prediction of an autocatalytic replication mechanism for micelle formation. Phys Rev Lett (2006) 0.75
New methods: general discussion. Faraday Discuss (2016) 0.75
Role of fluctuations in ligand binding cooperativity of membrane receptors. Phys Rev Lett (2011) 0.75
Non-adiabatic reactions: general discussion. Faraday Discuss (2016) 0.75
Numerical study of the effect of thiol-disulfide exchange in the cluster phase of beta-lactoglobulin aggregation. Faraday Discuss (2012) 0.75
On the "tertiary structure" of poly-carbenes; self-assembly of sp3-carbon-based polymers into liquid-crystalline aggregates. Chemistry (2013) 0.75
Solvation of p-coumaric acid in water. J Phys Chem B (2007) 0.75
Fundamentals: general discussion. Faraday Discuss (2016) 0.75
Rate Prediction for Homogeneous Nucleation of Methane Hydrate at Moderate Supersaturation Using Transition Interface Sampling. J Phys Chem B (2020) 0.75
On the efficiency of biased sampling of the multiple state path ensemble. J Chem Phys (2010) 0.75
Trigger sequence can influence final morphology in the self-assembly of asymmetric telechelic polymers. Soft Matter (2016) 0.75
On the slowdown mechanism of water dynamics around small amphiphiles. Phys Chem Chem Phys (2015) 0.75
Application to large systems: general discussion. Faraday Discuss (2016) 0.75
Do solid-to-solid polymorphic transitions in dl-norleucine proceed through nucleation? Faraday Discuss (2015) 0.75