Published in J Am Chem Soc on May 05, 2014
Mechanism of substrate translocation by a ring-shaped ATPase motor at millisecond resolution. J Am Chem Soc (2015) 0.89
Trapping the ATP binding state leads to a detailed understanding of the F1-ATPase mechanism. Proc Natl Acad Sci U S A (2014) 0.89
Torque, chemistry and efficiency in molecular motors: a study of the rotary-chemical coupling in F1-ATPase. Q Rev Biophys (2015) 0.84
Elasticity, friction, and pathway of γ-subunit rotation in FoF1-ATP synthase. Proc Natl Acad Sci U S A (2015) 0.82
Mechanism of the αβ conformational change in F1-ATPase after ATP hydrolysis: free-energy simulations. Biophys J (2015) 0.79
Chemomechanical coupling in hexameric protein-protein interfaces harness energy within V-type ATPases. J Am Chem Soc (2016) 0.78
The Phylogenetic Signature Underlying ATP Synthase c-Ring Compliance. Biophys J (2015) 0.78
The Gearbox of the Bacterial Flagellar Motor Switch. Structure (2016) 0.75
Methodology for the Simulation of Molecular Motors at Different Scales. J Phys Chem B (2016) 0.75
The FOF1 ATP synthase: from atomistic three-dimensional structure to the rotary-chemical function. Photosynth Res (2017) 0.75
Molecular anatomy of a trafficking organelle. Cell (2006) 11.47
Recognition dynamics up to microseconds revealed from an RDC-derived ubiquitin ensemble in solution. Science (2008) 8.04
Anatomy and dynamics of a supramolecular membrane protein cluster. Science (2007) 3.75
Membrane protein sequestering by ionic protein-lipid interactions. Nature (2011) 2.40
Effect of sodium chloride on a lipid bilayer. Biophys J (2003) 2.24
Structure and mechanism of the reversible photoswitch of a fluorescent protein. Proc Natl Acad Sci U S A (2005) 2.21
Sequential N- to C-terminal SNARE complex assembly drives priming and fusion of secretory vesicles. EMBO J (2006) 2.19
Mechanoenzymatics of titin kinase. Proc Natl Acad Sci U S A (2008) 2.17
Generalized correlation for biomolecular dynamics. Proteins (2006) 2.17
g_membed: Efficient insertion of a membrane protein into an equilibrated lipid bilayer with minimal perturbation. J Comput Chem (2010) 2.08
Nanoseconds molecular dynamics simulation of primary mechanical energy transfer steps in F1-ATP synthase. Nat Struct Biol (2002) 1.92
The mechanism of proton exclusion in the aquaporin-1 water channel. J Mol Biol (2003) 1.80
Force spectroscopy of single biomolecules. Chemphyschem (2002) 1.73
Mechanically induced titin kinase activation studied by force-probe molecular dynamics simulations. Biophys J (2004) 1.70
The dynamics and energetics of water permeation and proton exclusion in aquaporins. Curr Opin Struct Biol (2005) 1.65
Single-molecule FRET measures bends and kinks in DNA. Proc Natl Acad Sci U S A (2008) 1.58
Structure and function of water channels. Curr Opin Struct Biol (2002) 1.55
Multistep binding of divalent cations to phospholipid bilayers: a molecular dynamics study. Angew Chem Int Ed Engl (2004) 1.50
Full correlation analysis of conformational protein dynamics. Proteins (2008) 1.47
Quaternary ammonium compounds as water channel blockers. Specificity, potency, and site of action. J Biol Chem (2006) 1.46
Kinetics, statistics, and energetics of lipid membrane electroporation studied by molecular dynamics simulations. Biophys J (2008) 1.43
Energy barriers and driving forces in tRNA translocation through the ribosome. Nat Struct Mol Biol (2013) 1.41
Synaptotagmin-1 may be a distance regulator acting upstream of SNARE nucleation. Nat Struct Mol Biol (2011) 1.41
Interaction of urea with amino acids: implications for urea-induced protein denaturation. J Am Chem Soc (2007) 1.39
Phosphatidylinositol 4,5-bisphosphate clusters act as molecular beacons for vesicle recruitment. Nat Struct Mol Biol (2013) 1.38
Water permeation through gramicidin A: desformylation and the double helix: a molecular dynamics study. Biophys J (2002) 1.37
Self-consistent residual dipolar coupling based model-free analysis for the robust determination of nanosecond to microsecond protein dynamics. J Biomol NMR (2008) 1.33
Computational electrophysiology: the molecular dynamics of ion channel permeation and selectivity in atomistic detail. Biophys J (2011) 1.30
Membrane fusion. Curr Opin Cell Biol (2002) 1.29
How SNARE molecules mediate membrane fusion: recent insights from molecular simulations. Curr Opin Struct Biol (2012) 1.26
Mechanical properties of the icosahedral shell of southern bean mosaic virus: a molecular dynamics study. Biophys J (2009) 1.26
Caught in the act: visualization of SNARE-mediated fusion events in molecular detail. Chembiochem (2011) 1.25
Speeding up parallel GROMACS on high-latency networks. J Comput Chem (2007) 1.23
Detecting protein-induced folding of the U4 snRNA kink-turn by single-molecule multiparameter FRET measurements. RNA (2005) 1.23
Simulation of fluorescence anisotropy experiments: probing protein dynamics. Biophys J (2005) 1.21
Differential peptide dynamics is linked to major histocompatibility complex polymorphism. J Biol Chem (2004) 1.19
Collective Langevin dynamics of conformational motions in proteins. J Chem Phys (2006) 1.18
Structural heterogeneity and quantitative FRET efficiency distributions of polyprolines through a hybrid atomistic simulation and Monte Carlo approach. PLoS One (2011) 1.16
Aqueous urea solutions: structure, energetics, and urea aggregation. J Phys Chem B (2007) 1.16
Can principal components yield a dimension reduced description of protein dynamics on long time scales? J Phys Chem B (2006) 1.12
Quantitative structural analysis of importin-β flexibility: paradigm for solenoid protein structures. Structure (2010) 1.11
Constant pH Molecular Dynamics in Explicit Solvent with λ-Dynamics. J Chem Theory Comput (2011) 1.09
Mechanical properties of single motor molecules studied by three-dimensional thermal force probing in optical tweezers. Chemphyschem (2004) 1.09
Kinetics of conformational sampling in ubiquitin. Angew Chem Int Ed Engl (2011) 1.07
Photoswitching of the fluorescent protein asFP595: mechanism, proton pathways, and absorption spectra. Angew Chem Int Ed Engl (2007) 1.06
Influenza virus binds its host cell using multiple dynamic interactions. Proc Natl Acad Sci U S A (2012) 1.05
Ultrafast deactivation channel for thymine dimerization. J Am Chem Soc (2007) 1.04
Torsional elasticity and energetics of F1-ATPase. Proc Natl Acad Sci U S A (2011) 1.03
Dynamics and energetics of permeation through aquaporins. What do we learn from molecular dynamics simulations? Handb Exp Pharmacol (2009) 1.02
Ultrafast deactivation of an excited cytosine-guanine base pair in DNA. J Am Chem Soc (2007) 1.02
An unusual hydrophobic core confers extreme flexibility to HEAT repeat proteins. Biophys J (2010) 1.02
Voltage-regulated water flux through aquaporin channels in silico. Biophys J (2010) 1.01
Kinase-activity-independent functions of atypical protein kinase C in Drosophila. J Cell Sci (2009) 1.00
Molecular basis of the light-driven switching of the photochromic fluorescent protein Padron. J Biol Chem (2010) 0.99
Polar or apolar--the role of polarity for urea-induced protein denaturation. PLoS Comput Biol (2008) 0.99
Structural basis for cooperativity of CRM1 export complex formation. Proc Natl Acad Sci U S A (2012) 0.98
Position of transmembrane helix 6 determines receptor G protein coupling specificity. J Am Chem Soc (2014) 0.98
Fluctuations of primary ubiquitin folding intermediates in a force clamp. J Struct Biol (2006) 0.98
Flooding in GROMACS: accelerated barrier crossings in molecular dynamics. J Comput Chem (2006) 0.97
Mechanical coupling via the membrane fusion SNARE protein syntaxin 1A: a molecular dynamics study. Biophys J (2003) 0.97
Chromophore protonation state controls photoswitching of the fluoroprotein asFP595. PLoS Comput Biol (2008) 0.96
A molecular dynamics study of slow base flipping in DNA using conformational flooding. Biophys J (2007) 0.93
Primary changes of the mechanical properties of Southern Bean Mosaic Virus upon calcium removal. Biophys J (2010) 0.93
Urea impedes the hydrophobic collapse of partially unfolded proteins. Biophys J (2009) 0.93
Conformational dynamics of the F1-ATPase beta-subunit: a molecular dynamics study. Biophys J (2003) 0.93
Exploring protein dynamics space: the dynasome as the missing link between protein structure and function. PLoS One (2012) 0.93
Molecular dynamics simulations of protein G challenge NMR-derived correlated backbone motions. Angew Chem Int Ed Engl (2005) 0.91
Importin-beta: structural and dynamic determinants of a molecular spring. Structure (2008) 0.91
Arginine52 controls the photoisomerization process in photoactive yellow protein. J Am Chem Soc (2008) 0.91
Residual dipolar couplings as a tool to study molecular recognition of ubiquitin. Biochem Soc Trans (2008) 0.90
Is TEA an inhibitor for human Aquaporin-1? Pflugers Arch (2008) 0.90
Accuracy and convergence of free energy differences calculated from nonequilibrium switching processes. J Comput Chem (2009) 0.89
Quantitative assessment of protein interaction with methyl-lysine analogues by hybrid computational and experimental approaches. ACS Chem Biol (2011) 0.89
Estimation of absolute solvent and solvation shell entropies via permutation reduction. J Chem Phys (2007) 0.89
Linear-scaling soft-core scheme for alchemical free energy calculations. J Comput Chem (2011) 0.89
A highly strained nuclear conformation of the exportin Cse1p revealed by molecular dynamics simulations. Structure (2006) 0.89
The structure of the aquaporin-1 water channel: a comparison between cryo-electron microscopy and X-ray crystallography. J Mol Biol (2003) 0.88
A "force buffer" protecting immunoglobulin titin. Angew Chem Int Ed Engl (2010) 0.87
Elastic properties of photoswitchable azobenzene polymers from molecular dynamics simulations. Angew Chem Int Ed Engl (2007) 0.87
Line-tension controlled mechanism for influenza fusion. PLoS One (2012) 0.87
Towards computational specificity screening of DNA-binding proteins. Nucleic Acids Res (2011) 0.85
Adaptive anisotropic kernels for nonparametric estimation of absolute configurational entropies in high-dimensional configuration spaces. Phys Rev E Stat Nonlin Soft Matter Phys (2009) 0.85
Determining equilibrium constants for dimerization reactions from molecular dynamics simulations. J Comput Chem (2011) 0.84
Ultrafast phase transitions in metastable water near liquid interfaces. Faraday Discuss (2009) 0.84
Estimating absolute configurational entropies of macromolecules: the minimally coupled subspace approach. PLoS One (2010) 0.84
Hydrophilic linkers and polar contacts affect aggregation of FG repeat peptides. Biophys J (2010) 0.84
Ligand-release pathways in the pheromone-binding protein of Bombyx mori. Structure (2006) 0.83
Folding and assembly of proteorhodopsin. J Mol Biol (2007) 0.83
Structural determinants and mechanism of mammalian CRM1 allostery. Structure (2013) 0.82
Chemomechanical regulation of SNARE proteins studied with molecular dynamics simulations. Biophys J (2010) 0.82
Quantifying disorder through conditional entropy: an application to fluid mixing. PLoS One (2013) 0.81
Velocity-dependent mechanical unfolding of bacteriorhodopsin is governed by a dynamic interaction network. Biophys J (2011) 0.81
Probing conformational disorder in neurotensin by two-dimensional solid-state NMR and comparison to molecular dynamics simulations. Biophys J (2005) 0.81
Pheromone discrimination by the pheromone-binding protein of Bombyx mori. Structure (2006) 0.80
Keep It Flexible: Driving Macromolecular Rotary Motions in Atomistic Simulations with GROMACS. J Chem Theory Comput (2011) 0.80
Force distribution analysis of mechanochemically reactive dimethylcyclobutene. Chemphyschem (2013) 0.79
Primary steps of pH-dependent insulin aggregation kinetics are governed by conformational flexibility. Chembiochem (2009) 0.78
Efficient binding of 4/7 α-conotoxins to nicotinic α4β2 receptors is prevented by Arg185 and Pro195 in the α4 subunit. Mol Pharmacol (2012) 0.77
Universal relaxation governs the nonequilibrium elasticity of biomolecules. Phys Rev Lett (2012) 0.77
Molecular determinants of snurportin 1 ligand affinity and structural response upon binding. Biophys J (2009) 0.76