Published in Proc Natl Acad Sci U S A on March 26, 2012
Chemical exchange in biomacromolecules: past, present, and future. J Magn Reson (2014) 1.24
Probing the electrostatics of active site microenvironments along the catalytic cycle for Escherichia coli dihydrofolate reductase. J Am Chem Soc (2014) 1.07
Catalytic efficiency of enzymes: a theoretical analysis. Biochemistry (2012) 1.06
Flexible backbone sampling methods to model and design protein alternative conformations. Methods Enzymol (2013) 0.89
Perspective: Defining and quantifying the role of dynamics in enzyme catalysis. J Chem Phys (2016) 0.85
Active-site inhibitors modulate the dynamic properties of human monoacylglycerol lipase: a hydrogen exchange mass spectrometry study. Biochemistry (2013) 0.84
The unique cysteine knot regulates the pleotropic hormone leptin. PLoS One (2012) 0.84
Conformational plasticity of an enzyme during catalysis: intricate coupling between cyclophilin A dynamics and substrate turnover. Biophys J (2013) 0.83
Temporally overlapped but uncoupled motions in dihydrofolate reductase catalysis. Biochemistry (2013) 0.81
Moving in the Right Direction: Protein Vibrational Steering Function. Biophys J (2017) 0.81
A surprising role for conformational entropy in protein function. Top Curr Chem (2013) 0.79
1H, 13C, and 15N backbone and side chain resonance assignments of thermophilic Geobacillus kaustophilus cyclophilin-A. Biomol NMR Assign (2012) 0.78
Cyclophilin40 isomerase activity is regulated by a temperature-dependent allosteric interaction with Hsp90. Biosci Rep (2015) 0.77
Dynamical network of residue-residue contacts reveals coupled allosteric effects in recognition, catalysis, and mutation. Proc Natl Acad Sci U S A (2016) 0.77
Probing protein multidimensional conformational fluctuations by single-molecule multiparameter photon stamping spectroscopy. J Phys Chem B (2014) 0.76
Role of Conformational Motions in Enzyme Function: Selected Methodologies and Case Studies. Catalysts (2016) 0.75
Microbial cyclophilins: specialized functions in virulence and beyond. World J Microbiol Biotechnol (2017) 0.75
The energy landscapes and motions of proteins. Science (1991) 18.93
Dynamic personalities of proteins. Nature (2007) 8.92
Intrinsic dynamics of an enzyme underlies catalysis. Nature (2005) 7.32
A perspective on enzyme catalysis. Science (2003) 5.15
Accelerated molecular dynamics: a promising and efficient simulation method for biomolecules. J Chem Phys (2004) 5.00
Molecular dynamics and protein function. Proc Natl Acad Sci U S A (2005) 4.70
Relating protein motion to catalysis. Annu Rev Biochem (2006) 4.50
Enzyme dynamics during catalysis. Science (2002) 4.39
Electrostatic basis for enzyme catalysis. Chem Rev (2006) 4.35
How enzymes work: analysis by modern rate theory and computer simulations. Science (2004) 4.30
A Fourier method for the analysis of exponential decay curves. Biophys J (1976) 3.83
Hidden alternative structures of proline isomerase essential for catalysis. Nature (2009) 3.28
A dynamic knockout reveals that conformational fluctuations influence the chemical step of enzyme catalysis. Science (2011) 3.19
The depth of chemical time and the power of enzymes as catalysts. Acc Chem Res (2001) 2.93
At the dawn of the 21st century: Is dynamics the missing link for understanding enzyme catalysis? Proteins (2010) 2.69
A unified model of protein dynamics. Proc Natl Acad Sci U S A (2009) 2.45
Fluctuating enzymes: lessons from single-molecule studies. Acc Chem Res (2005) 2.33
Enzyme millisecond conformational dynamics do not catalyze the chemical step. Proc Natl Acad Sci U S A (2009) 2.08
Exploring multiple timescale motions in protein GB3 using accelerated molecular dynamics and NMR spectroscopy. J Am Chem Soc (2007) 2.04
Catalysis by dihydrofolate reductase and other enzymes arises from electrostatic preorganization, not conformational motions. Proc Natl Acad Sci U S A (2011) 1.94
Limited internal friction in the rate-limiting step of a two-state protein folding reaction. Proc Natl Acad Sci U S A (1998) 1.74
Enzyme dynamics point to stepwise conformational selection in catalysis. Curr Opin Chem Biol (2010) 1.61
Toward a unified representation of protein structural dynamics in solution. J Am Chem Soc (2009) 1.55
Protein folding kinetics: barrier effects in chemical and thermal denaturation experiments. J Am Chem Soc (2007) 1.29
Two-dimensional reaction free energy surfaces of catalytic reaction: effects of protein conformational dynamics on enzyme catalysis. J Phys Chem B (2007) 1.25
Kinetic analysis of cyclophilin-catalyzed prolyl cis/trans isomerization by dynamic NMR spectroscopy. Biochemistry (1995) 1.20
What is so special about Arg 55 in the catalysis of cyclophilin A? insights from hybrid QM/MM simulations. J Am Chem Soc (2003) 1.18
Enhanced conformational space sampling improves the prediction of chemical shifts in proteins. J Am Chem Soc (2010) 1.18
Protein dynamics and enzymatic catalysis: investigating the peptidyl-prolyl cis-trans isomerization activity of cyclophilin A. Biochemistry (2004) 1.06
Mechanistic insight into the role of transition-state stabilization in cyclophilin A. J Am Chem Soc (2009) 0.92
Role of conformation transitions in adenylate kinase. Proc Natl Acad Sci U S A (2010) 0.90
Reoptimization of the AMBER force field parameters for peptide bond (Omega) torsions using accelerated molecular dynamics. J Phys Chem B (2009) 0.90
Examining the limits of time reweighting and Kramers' rate theory to obtain correct kinetics from accelerated molecular dynamics. J Chem Phys (2010) 0.84
Determination of barrier heights and prefactors from protein folding rate data. Biophys J (2005) 0.83
Extracting Realistic Kinetics of Rare Activated Processes from Accelerated Molecular Dynamics Using Kramers' Theory. J Chem Theory Comput (2011) 0.81
Water's Contribution to the Energetic Roughness from Peptide Dynamics. J Chem Theory Comput (2010) 0.79
A statistical analysis of the precision of reweighting-based simulations. J Chem Phys (2008) 1.72
Replica-Exchange Accelerated Molecular Dynamics (REXAMD) Applied to Thermodynamic Integration. J Chem Theory Comput (2008) 1.52
A dry ligand-binding cavity in a solvated protein. Proc Natl Acad Sci U S A (2008) 1.47
DNA sequence dependent monomer-dimer binding modulation of asymmetric benzimidazole derivatives. J Am Chem Soc (2004) 1.44
Protein conformational dynamics in the mechanism of HIV-1 protease catalysis. Proc Natl Acad Sci U S A (2011) 1.25
Clicking 1,2,4,5-tetrazine and cyclooctynes with tunable reaction rates. Chem Commun (Camb) (2011) 1.23
Coupling Accelerated Molecular Dynamics Methods with Thermodynamic Integration Simulations. J Chem Theory Comput (2008) 1.07
Strong binding in the DNA minor groove by an aromatic diamidine with a shape that does not match the curvature of the groove. J Am Chem Soc (2002) 1.06
Estimating kinetic rates from accelerated molecular dynamics simulations: alanine dipeptide in explicit solvent as a case study. J Chem Phys (2007) 1.06
Characterization of a novel DNA minor-groove complex. Biophys J (2004) 1.04
The folding energy landscape and phosphorylation: modeling the conformational switch of the NFAT regulatory domain. FASEB J (2005) 1.00
Deciphering the role of glucosamine-6-phosphate in the riboswitch action of glmS ribozyme. RNA (2010) 0.98
Structural selectivity of aromatic diamidines. J Med Chem (2004) 0.98
On the application of accelerated molecular dynamics to liquid water simulations. J Phys Chem B (2006) 0.96
Reoptimization of the AMBER force field parameters for peptide bond (Omega) torsions using accelerated molecular dynamics. J Phys Chem B (2009) 0.90
Atomic-level insights into metabolite recognition and specificity of the SAM-II riboswitch. RNA (2011) 0.86
Atomistic basis for the on-off signaling mechanism in SAM-II riboswitch. Nucleic Acids Res (2009) 0.86
Molecular cycloencapsulation augments solubility and improves therapeutic index of brominated noscapine in prostate cancer cells. Mol Pharm (2012) 0.84
Examining the limits of time reweighting and Kramers' rate theory to obtain correct kinetics from accelerated molecular dynamics. J Chem Phys (2010) 0.84
The role of conserved water molecules in the catalytic domain of protein kinases. Proteins (2009) 0.83
Identification of an L-phenylalanine binding site enhancing the cooperative responses of the calcium-sensing receptor to calcium. J Biol Chem (2014) 0.83
Insights on the mechanism of amine oxidation catalyzed by D-arginine dehydrogenase through pH and kinetic isotope effects. J Am Chem Soc (2011) 0.83
Conformational plasticity of an enzyme during catalysis: intricate coupling between cyclophilin A dynamics and substrate turnover. Biophys J (2013) 0.83
Accelerated entropy estimates with accelerated dynamics. J Chem Phys (2007) 0.81
Comparative MD analysis of the stability of transthyretin providing insight into the fibrillation mechanism. Biopolymers (2007) 0.81
Mapping the tropomyosin isoform 5 binding site on human erythrocyte tropomodulin: further insights into E-Tmod/TM5 interaction. Arch Biochem Biophys (2005) 0.81
Elasticity of peptide omega bonds. Phys Rev E Stat Nonlin Soft Matter Phys (2006) 0.79
Extracellular calcium modulates actions of orthosteric and allosteric ligands on metabotropic glutamate receptor 1α. J Biol Chem (2013) 0.78
Cysteine-mediated dynamic hydrogen-bonding network in the active site of Pin1. Biochemistry (2014) 0.78
Conformational selection in the recognition of phosphorylated substrates by the catalytic domain of human Pin1. Biochemistry (2011) 0.78
The cluster of hydrophobic residues controls the entrance to the active site of choline oxidase. Biochemistry (2009) 0.77
The dilemma of conformational dynamics in enzyme catalysis: perspectives from theory and experiment. Adv Exp Med Biol (2014) 0.76
Cyclophilin A inhibition: targeting transition-state-bound enzyme conformations for structure-based drug design. J Chem Inf Model (2013) 0.76
Conformation-directed catalysis and coupled enzyme-substrate dynamics in Pin1 phosphorylation-dependent cis-trans isomerase. J Phys Chem B (2013) 0.75
Cyclodextrin complexes of reduced bromonoscapine in guar gum microspheres enhance colonic drug delivery. Mol Pharm (2014) 0.75
High-pressure effect on the dynamics of solvated peptides. J Chem Phys (2012) 0.75
Enzyme Mediated Conversion of FAD to 8-formyl FAD in Formate Oxidase Results in Modified Cofactor with Enhanced Catalytic Properties. Biochemistry (2017) 0.75
Experimental studies of the Universal Chemical Key (UCK) algorithm on the NCI database of chemical compounds. Proc IEEE Comput Soc Bioinform Conf (2003) 0.75
Loss of intramolecular electrostatic interactions and limited conformational ensemble may promote self-association of cis-tau peptide. Proteins (2015) 0.75
Entropic and surprisingly small intramolecular polarization effects in the mechanism of cyclophilin A. J Phys Chem B (2012) 0.75
Allosteric Fine-Tuning of the Binding Pocket Dynamics in the ITK SH2 Domain by a Distal Molecular Switch: An Atomistic Perspective. J Phys Chem B (2017) 0.75
An empirical study of the universal chemical key algorithm for assigning unique keys to chemical compounds. J Bioinform Comput Biol (2004) 0.75