Published in Nat Struct Biol on October 12, 2003
Exploring the helix-coil transition via all-atom equilibrium ensemble simulations. Biophys J (2005) 4.26
Polyproline II conformation is one of many local conformational states and is not an overall conformation of unfolded peptides and proteins. Proc Natl Acad Sci U S A (2006) 1.57
Residual structure, backbone dynamics, and interactions within the synuclein family. J Mol Biol (2007) 1.43
Trp zipper folding kinetics by molecular dynamics and temperature-jump spectroscopy. Proc Natl Acad Sci U S A (2004) 1.39
Unusual compactness of a polyproline type II structure. Proc Natl Acad Sci U S A (2005) 1.30
Shaping up the protein folding funnel by local interaction: lesson from a structure prediction study. Proc Natl Acad Sci U S A (2006) 1.22
Toward an accurate theoretical framework for describing ensembles for proteins under strongly denaturing conditions. Biophys J (2006) 1.21
How does averaging affect protein structure comparison on the ensemble level? Biophys J (2004) 0.95
The extent of pyrene excimer fluorescence emission is a reflector of distance and flexibility: analysis of the segment linking the LDL receptor-binding and tetramerization domains of apolipoprotein E3. Biochemistry (2012) 0.92
Fluorescence characterization of denatured proteins. Curr Opin Struct Biol (2008) 0.90
Structural insights for designed alanine-rich helices: comparing NMR helicity measures and conformational ensembles from molecular dynamics simulation. Biopolymers (2008) 0.89
Methionine oxidation of monomeric lambda repressor: the denatured state ensemble under nondenaturing conditions. Protein Sci (2006) 0.88
The low-pH unfolded state of the C-terminal domain of the ribosomal protein L9 contains significant secondary structure in the absence of denaturant but is no more compact than the low-pH urea unfolded state. Biochemistry (2008) 0.87
Folding domain B of protein A on a dynamically partitioned free energy landscape. Proc Natl Acad Sci U S A (2008) 0.85
Native and nonnative conformational preferences in the urea-unfolded state of barstar. Protein Sci (2004) 0.80
Universality in the timescales of internal loop formation in unfolded proteins and single-stranded oligonucleotides. Biophys J (2010) 0.80
A relationship between the transient structure in the monomeric state and the aggregation propensities of α-synuclein and β-synuclein. Biochemistry (2014) 0.76
Unassisted refolding of urea-denatured arginine kinase from shrimp Feneropenaeus chinensis: evidence for two equilibrium intermediates in the refolding pathway. Protein Sci (2004) 0.76
Absolute comparison of simulated and experimental protein-folding dynamics. Nature (2002) 5.68
Accelerating molecular dynamic simulation on graphics processing units. J Comput Chem (2009) 4.58
Automatic discovery of metastable states for the construction of Markov models of macromolecular conformational dynamics. J Chem Phys (2007) 4.52
Random-coil behavior and the dimensions of chemically unfolded proteins. Proc Natl Acad Sci U S A (2004) 4.44
Exploring the helix-coil transition via all-atom equilibrium ensemble simulations. Biophys J (2005) 4.26
Multiplexed-replica exchange molecular dynamics method for protein folding simulation. Biophys J (2003) 3.35
Molecular simulation of ab initio protein folding for a millisecond folder NTL9(1-39). J Am Chem Soc (2010) 3.18
Current status of the AMOEBA polarizable force field. J Phys Chem B (2010) 3.06
Heterogeneity even at the speed limit of folding: large-scale molecular dynamics study of a fast-folding variant of the villin headpiece. J Mol Biol (2007) 2.77
Solvation free energies of amino acid side chain analogs for common molecular mechanics water models. J Chem Phys (2005) 2.76
Simulation of folding of a small alpha-helical protein in atomistic detail using worldwide-distributed computing. J Mol Biol (2002) 2.73
Progress and challenges in the automated construction of Markov state models for full protein systems. J Chem Phys (2009) 2.64
Using generalized ensemble simulations and Markov state models to identify conformational states. Methods (2009) 2.60
Electric fields at the active site of an enzyme: direct comparison of experiment with theory. Science (2006) 2.32
Comparison of efficiency and bias of free energies computed by exponential averaging, the Bennett acceptance ratio, and thermodynamic integration. J Chem Phys (2005) 2.31
Alchemical free energy methods for drug discovery: progress and challenges. Curr Opin Struct Biol (2011) 2.31
Equilibrium free energies from nonequilibrium measurements using maximum-likelihood methods. Phys Rev Lett (2003) 2.30
Using path sampling to build better Markovian state models: predicting the folding rate and mechanism of a tryptophan zipper beta hairpin. J Chem Phys (2004) 2.30
Protein folded states are kinetic hubs. Proc Natl Acad Sci U S A (2010) 2.27
Predicting small-molecule solvation free energies: an informal blind test for computational chemistry. J Med Chem (2008) 2.27
The Trp cage: folding kinetics and unfolded state topology via molecular dynamics simulations. J Am Chem Soc (2002) 2.26
Native-like mean structure in the unfolded ensemble of small proteins. J Mol Biol (2002) 2.23
Using massively parallel simulation and Markovian models to study protein folding: examining the dynamics of the villin headpiece. J Chem Phys (2006) 2.22
MSMBuilder2: Modeling Conformational Dynamics at the Picosecond to Millisecond Scale. J Chem Theory Comput (2011) 2.15
Exploiting a natural conformational switch to engineer an interleukin-2 'superkine'. Nature (2012) 2.08
OpenMM 4: A Reusable, Extensible, Hardware Independent Library for High Performance Molecular Simulation. J Chem Theory Comput (2012) 2.07
How well can simulation predict protein folding kinetics and thermodynamics? Annu Rev Biophys Biomol Struct (2005) 1.98
Simulations of the role of water in the protein-folding mechanism. Proc Natl Acad Sci U S A (2004) 1.95
Atomistic folding simulations of the five-helix bundle protein λ(6−85). J Am Chem Soc (2011) 1.94
Direct calculation of the binding free energies of FKBP ligands. J Chem Phys (2005) 1.88
To milliseconds and beyond: challenges in the simulation of protein folding. Curr Opin Struct Biol (2012) 1.77
Error analysis and efficient sampling in Markovian state models for molecular dynamics. J Chem Phys (2005) 1.70
Are Protein Force Fields Getting Better? A Systematic Benchmark on 524 Diverse NMR Measurements. J Chem Theory Comput (2012) 1.68
The Fip35 WW domain folds with structural and mechanistic heterogeneity in molecular dynamics simulations. Biophys J (2009) 1.58
Efficient nonbonded interactions for molecular dynamics on a graphics processing unit. J Comput Chem (2010) 1.55
Rapid equilibrium sampling initiated from nonequilibrium data. Proc Natl Acad Sci U S A (2009) 1.54
Markov state model reveals folding and functional dynamics in ultra-long MD trajectories. J Am Chem Soc (2011) 1.54
Assessment of the protein-structure refinement category in CASP8. Proteins (2009) 1.53
Calculation of the distribution of eigenvalues and eigenvectors in Markovian state models for molecular dynamics. J Chem Phys (2007) 1.53
Can conformational change be described by only a few normal modes? Biophys J (2005) 1.53
Empirical force-field assessment: The interplay between backbone torsions and noncovalent term scaling. J Comput Chem (2005) 1.51
Accurate and efficient corrections for missing dispersion interactions in molecular simulations. J Phys Chem B (2007) 1.49
Ensemble molecular dynamics yields submillisecond kinetics and intermediates of membrane fusion. Proc Natl Acad Sci U S A (2006) 1.48
RNA simulations: probing hairpin unfolding and the dynamics of a GNRA tetraloop. J Mol Biol (2002) 1.45
Simple few-state models reveal hidden complexity in protein folding. Proc Natl Acad Sci U S A (2012) 1.43
Atomic-resolution simulations predict a transition state for vesicle fusion defined by contact of a few lipid tails. PLoS Comput Biol (2010) 1.42
Mechanistic and structural insight into the functional dichotomy between IL-2 and IL-15. Nat Immunol (2012) 1.41
Trp zipper folding kinetics by molecular dynamics and temperature-jump spectroscopy. Proc Natl Acad Sci U S A (2004) 1.39
Insights into nucleic acid conformational dynamics from massively parallel stochastic simulations. Biophys J (2003) 1.39
Thoroughly sampling sequence space: large-scale protein design of structural ensembles. Protein Sci (2002) 1.39
Structural insight into RNA hairpin folding intermediates. J Am Chem Soc (2008) 1.39
Enhanced modeling via network theory: Adaptive sampling of Markov state models. J Chem Theory Comput (2010) 1.37
Convergence of folding free energy landscapes via application of enhanced sampling methods in a distributed computing environment. J Chem Phys (2008) 1.36
Taming the complexity of protein folding. Curr Opin Struct Biol (2011) 1.35
Does water play a structural role in the folding of small nucleic acids? Biophys J (2005) 1.34
Systematic improvement of a classical molecular model of water. J Phys Chem B (2013) 1.31
Unusual compactness of a polyproline type II structure. Proc Natl Acad Sci U S A (2005) 1.30
Protein folding under confinement: a role for solvent. Proc Natl Acad Sci U S A (2007) 1.30
Improvements in Markov State Model Construction Reveal Many Non-Native Interactions in the Folding of NTL9. J Chem Theory Comput (2013) 1.30
Does native state topology determine the RNA folding mechanism? J Mol Biol (2004) 1.30
Nanotube confinement denatures protein helices. J Am Chem Soc (2006) 1.29
Parallelized-over-parts computation of absolute binding free energy with docking and molecular dynamics. J Chem Phys (2006) 1.27
One-dimensional reaction coordinate and the corresponding potential of mean force from commitment probability distribution. J Phys Chem B (2005) 1.27
Critical assessment of nucleic acid electrostatics via experimental and computational investigation of an unfolded state ensemble. J Am Chem Soc (2008) 1.26
Normal mode partitioning of Langevin dynamics for biomolecules. J Chem Phys (2008) 1.26
Kinetic definition of protein folding transition state ensembles and reaction coordinates. Biophys J (2006) 1.25
The predicted structure of the headpiece of the Huntingtin protein and its implications on Huntingtin aggregation. J Mol Biol (2009) 1.24
Foldamer dynamics expressed via Markov state models. I. Explicit solvent molecular-dynamics simulations in acetonitrile, chloroform, methanol, and water. J Chem Phys (2005) 1.23
Side-chain recognition and gating in the ribosome exit tunnel. Proc Natl Acad Sci U S A (2008) 1.23
Validation of Markov state models using Shannon's entropy. J Chem Phys (2006) 1.22
SIML: a fast SIMD algorithm for calculating LINGO chemical similarities on GPUs and CPUs. J Chem Inf Model (2010) 1.21
The Simbios National Center: Systems Biology in Motion. Proc IEEE Inst Electr Electron Eng (2008) 1.20
Slow unfolded-state structuring in Acyl-CoA binding protein folding revealed by simulation and experiment. J Am Chem Soc (2012) 1.19
Do conformational biases of simple helical junctions influence RNA folding stability and specificity? RNA (2009) 1.19
Unfolded-state dynamics and structure of protein L characterized by simulation and experiment. J Am Chem Soc (2010) 1.18
How large is an alpha-helix? Studies of the radii of gyration of helical peptides by small-angle X-ray scattering and molecular dynamics. J Mol Biol (2005) 1.16
Bayesian update method for adaptive weighted sampling. Phys Rev E Stat Nonlin Soft Matter Phys (2006) 1.16
Quantitative comparison of villin headpiece subdomain simulations and triplet-triplet energy transfer experiments. Proc Natl Acad Sci U S A (2011) 1.14
Calculations of the electric fields in liquid solutions. J Phys Chem B (2013) 1.13
Topological methods for exploring low-density states in biomolecular folding pathways. J Chem Phys (2009) 1.10
Bayesian detection of intensity changes in single molecule and molecular dynamics trajectories. J Phys Chem B (2010) 1.10
A new set of molecular mechanics parameters for hydroxyproline and its use in molecular dynamics simulations of collagen-like peptides. J Comput Chem (2005) 1.09
Dynamical reweighting: improved estimates of dynamical properties from simulations at multiple temperatures. J Chem Phys (2011) 1.08
Increased detection of structural templates using alignments of designed sequences. Proteins (2003) 1.07
Molecular simulation of multistate peptide dynamics: a comparison between microsecond timescale sampling and multiple shorter trajectories. J Comput Chem (2008) 1.07
A role for confined water in chaperonin function. J Am Chem Soc (2008) 1.06
Network models for molecular kinetics and their initial applications to human health. Cell Res (2010) 1.06
Precursor directed biosynthesis of an orthogonally functional erythromycin analogue: selectivity in the ribosome macrolide binding pocket. J Am Chem Soc (2012) 1.06
Persistent voids: a new structural metric for membrane fusion. Bioinformatics (2007) 1.05
PAPER--accelerating parallel evaluations of ROCS. J Comput Chem (2010) 1.04
Simulated tempering yields insight into the low-resolution Rosetta scoring functions. Proteins (2009) 1.04
Optimal use of data in parallel tempering simulations for the construction of discrete-state Markov models of biomolecular dynamics. J Chem Phys (2011) 1.03
Control of membrane fusion mechanism by lipid composition: predictions from ensemble molecular dynamics. PLoS Comput Biol (2007) 1.03
Dimerization of the p53 oligomerization domain: identification of a folding nucleus by molecular dynamics simulations. J Mol Biol (2005) 1.03
Foldamer dynamics expressed via Markov state models. II. State space decomposition. J Chem Phys (2005) 1.03
Investigating how peptide length and a pathogenic mutation modify the structural ensemble of amyloid beta monomer. Biophys J (2012) 1.02
Simulating oligomerization at experimental concentrations and long timescales: A Markov state model approach. J Chem Phys (2008) 1.02
SCISSORS: a linear-algebraical technique to rapidly approximate chemical similarities. J Chem Inf Model (2010) 1.01
CCMA: A Robust, Parallelizable Constraint Method for Molecular Simulations. J Chem Theory Comput (2010) 1.01
Choosing weights for simulated tempering. Phys Rev E Stat Nonlin Soft Matter Phys (2007) 0.99