Published in J Am Chem Soc on October 20, 2010
The dark energy of proteins comes to light: conformational entropy and its role in protein function revealed by NMR relaxation. Curr Opin Struct Biol (2012) 1.37
Integrative, dynamic structural biology at atomic resolution--it's about time. Nat Methods (2015) 1.36
Entropy-enthalpy transduction caused by conformational shifts can obscure the forces driving protein-ligand binding. Proc Natl Acad Sci U S A (2012) 1.12
Extreme entropy-enthalpy compensation in a drug-resistant variant of HIV-1 protease. ACS Chem Biol (2012) 0.96
The carbohydrate-binding site in galectin-3 is preorganized to recognize a sugarlike framework of oxygens: ultra-high-resolution structures and water dynamics. Biochemistry (2011) 0.94
Allosteric inhibition of a zinc-sensing transcriptional repressor: insights into the arsenic repressor (ArsR) family. J Mol Biol (2013) 0.90
Structural basis for distinct binding properties of the human galectins to Thomsen-Friedenreich antigen. PLoS One (2011) 0.88
Wide-angle X-ray solution scattering for protein-ligand binding: multivariate curve resolution with Bayesian confidence intervals. Biophys J (2013) 0.87
Conformational exchange of aromatic side chains characterized by L-optimized TROSY-selected ¹³C CPMG relaxation dispersion. J Biomol NMR (2012) 0.87
Current and emerging opportunities for molecular simulations in structure-based drug design. Phys Chem Chem Phys (2014) 0.86
The dynamical response of hen egg white lysozyme to the binding of a carbohydrate ligand. Protein Sci (2012) 0.83
Beyond the binding site: the role of the β₂-β₃ loop and extra-domain structures in PDZ domains. PLoS Comput Biol (2012) 0.83
¹³C relaxation experiments for aromatic side chains employing longitudinal- and transverse-relaxation optimized NMR spectroscopy. J Biomol NMR (2012) 0.83
Cooperative effects of drug-resistance mutations in the flap region of HIV-1 protease. ACS Chem Biol (2012) 0.82
Efficient Computation of Small-Molecule Configurational Binding Entropy and Free Energy Changes by Ensemble Enumeration. J Chem Theory Comput (2013) 0.82
Protein-carbohydrate interactions studied by NMR: from molecular recognition to drug design. Curr Protein Pept Sci (2012) 0.81
The Fundamental Role of Flexibility on the Strength of Molecular Binding. Soft Matter (2012) 0.81
Solution NMR analyses of the C-type carbohydrate recognition domain of DC-SIGNR protein reveal different binding modes for HIV-derived oligosaccharides and smaller glycan fragments. J Biol Chem (2013) 0.80
Lactose binding to human galectin-7 (p53-induced gene 1) induces long-range effects through the protein resulting in increased dimer stability and evidence for positive cooperativity. Glycobiology (2013) 0.79
Site-selective (13)C labeling of proteins using erythrose. J Biomol NMR (2017) 0.78
Effect of subdomain interactions on methyl group dynamics in the hydrophobic core of villin headpiece protein. Protein Sci (2013) 0.78
Binding of polysaccharides to human galectin-3 at a noncanonical site in its carbohydrate recognition domain. Glycobiology (2016) 0.78
Thermodynamics of binding of structurally similar ligands to histone deacetylase 8 sheds light on challenges in the rational design of potent and isozyme-selective inhibitors of the enzyme. Biochemistry (2014) 0.78
Thermodynamic Switch in Binding of Adhesion/Growth Regulatory Human Galectin-3 to Tumor-Associated TF Antigen (CD176) and MUC1 Glycopeptides. Biochemistry (2015) 0.78
Inhibition mechanism of human galectin-7 by a novel galactose-benzylphosphate inhibitor. FEBS J (2011) 0.77
CP-HISQC: a better version of HSQC experiment for intrinsically disordered proteins under physiological conditions. J Biomol NMR (2014) 0.77
Intra- and intermolecular interactions of human galectin-3: assessment by full-assignment-based NMR. Glycobiology (2016) 0.76
Sphingolipid transfer proteins defined by the GLTP-fold. Q Rev Biophys (2015) 0.76
Perdeuteration, crystallization, data collection and comparison of five neutron diffraction data sets of complexes of human galectin-3C. Acta Crystallogr D Struct Biol (2016) 0.75
Investigation of catalytic loop structure, dynamics, and function relationship of Yersinia protein tyrosine phosphatase by temperature-jump relaxation spectroscopy and X-ray structural determination. J Phys Chem B (2012) 0.75
A Structure-free Method for Quantifying Conformational Flexibility in proteins. Sci Rep (2016) 0.75
Crystallization of Galectin-8 Linker Reveals Intricate Relationship between the N-terminal Tail and the Linker. Int J Mol Sci (2016) 0.75
Enzymology: Modular biosynthesis branches out. Nature (2013) 0.75
Biotinylated N-Acetyllactosamine- and N,N-Diacetyllactosamine-Based Oligosaccharides as Novel Ligands for Human Galectin-3. Bioengineering (Basel) (2017) 0.75
A short history of SHELX. Acta Crystallogr A (2007) 7339.18
Coot: model-building tools for molecular graphics. Acta Crystallogr D Biol Crystallogr (2004) 227.01
The CCP4 suite: programs for protein crystallography. Acta Crystallogr D Biol Crystallogr (1994) 187.88
NMRPipe: a multidimensional spectral processing system based on UNIX pipes. J Biomol NMR (1995) 93.94
Backbone dynamics of a free and phosphopeptide-complexed Src homology 2 domain studied by 15N NMR relaxation. Biochemistry (1994) 13.94
The CCPN data model for NMR spectroscopy: development of a software pipeline. Proteins (2005) 13.03
Fluorine in pharmaceuticals: looking beyond intuition. Science (2007) 8.98
Stereospecific nuclear magnetic resonance assignments of the methyl groups of valine and leucine in the DNA-binding domain of the 434 repressor by biosynthetically directed fractional 13C labeling. Biochemistry (1989) 5.61
Backbone dynamics of Escherichia coli ribonuclease HI: correlations with structure and function in an active enzyme. J Mol Biol (1995) 5.58
Galectins as modulators of tumour progression. Nat Rev Cancer (2005) 5.30
Complex N-glycan number and degree of branching cooperate to regulate cell proliferation and differentiation. Cell (2007) 4.85
Ligand configurational entropy and protein binding. Proc Natl Acad Sci U S A (2007) 4.33
Conformational entropy in molecular recognition by proteins. Nature (2007) 3.98
Redistribution and loss of side chain entropy upon formation of a calmodulin-peptide complex. Nat Struct Biol (2000) 3.49
Direct measurement of protein binding energetics by isothermal titration calorimetry. Curr Opin Struct Biol (2001) 3.31
Lectins: Carbohydrate-Specific Proteins That Mediate Cellular Recognition. Chem Rev (1998) 3.22
Turning 'sweet' on immunity: galectin-glycan interactions in immune tolerance and inflammation. Nat Rev Immunol (2009) 3.22
Fast time scale dynamics of protein backbones: NMR relaxation methods, applications, and functional consequences. Chem Rev (2006) 3.00
Increased protein backbone conformational entropy upon hydrophobic ligand binding. Nat Struct Biol (1999) 2.85
Contributions to conformational entropy arising from bond vector fluctuations measured from NMR-derived order parameters: application to protein folding. J Mol Biol (1996) 2.85
Implications of protein flexibility for drug discovery. Nat Rev Drug Discov (2003) 2.83
Binding of small-molecule ligands to proteins: "what you see" is not always "what you get". Structure (2009) 2.83
Galectins: structure, function and therapeutic potential. Expert Rev Mol Med (2008) 2.61
Dynamic activation of an allosteric regulatory protein. Nature (2009) 2.61
Introduction to galectins. Glycoconj J (2004) 2.30
Insights into the local residual entropy of proteins provided by NMR relaxation. Protein Sci (1996) 2.03
Galectin-1, -2, and -3 exhibit differential recognition of sialylated glycans and blood group antigens. J Biol Chem (2008) 2.02
Do enthalpy and entropy distinguish first in class from best in class? Drug Discov Today (2008) 2.00
X-ray crystal structure of the human galectin-3 carbohydrate recognition domain at 2.1-A resolution. J Biol Chem (1998) 1.99
Theory of free energy and entropy in noncovalent binding. Chem Rev (2009) 1.96
Configurational entropy of native proteins. Biophys J (1987) 1.89
The regulation of inflammation by galectin-3. Immunol Rev (2009) 1.76
Target flexibility: an emerging consideration in drug discovery and design. J Med Chem (2008) 1.74
Temperature dependence of intramolecular dynamics of the basic leucine zipper of GCN4: implications for the entropy of association with DNA. J Mol Biol (1999) 1.71
Assignment of the side-chain 1H and 13C resonances of interleukin-1 beta using double- and triple-resonance heteronuclear three-dimensional NMR spectroscopy. Biochemistry (1990) 1.65
Calorimetry and thermodynamics in drug design. Annu Rev Biophys (2008) 1.60
The thermodynamics of protein-ligand interaction and solvation: insights for ligand design. J Mol Biol (2008) 1.54
Optimisation of NMR dynamic models I. Minimisation algorithms and their performance within the model-free and Brownian rotational diffusion spaces. J Biomol NMR (2007) 1.52
Exploring experimental sources of multiple protein conformations in structure-based drug design. J Am Chem Soc (2007) 1.52
Deuterium spin probes of side-chain dynamics in proteins. 1. Measurement of five relaxation rates per deuteron in (13)C-labeled and fractionally (2)H-enriched proteins in solution. J Am Chem Soc (2002) 1.50
Adaptive regulation at the cell surface by N-glycosylation. Traffic (2009) 1.50
Restoring the association of the T cell receptor with CD8 reverses anergy in human tumor-infiltrating lymphocytes. Immunity (2008) 1.48
L-29, an endogenous lectin, binds to glycoconjugate ligands with positive cooperativity. Biochemistry (1993) 1.47
A test of the model-free formulas. Effects of anisotropic rotational diffusion and dimerization. J Magn Reson B (1994) 1.47
NMR relaxation studies of the role of conformational entropy in protein stability and ligand binding. Acc Chem Res (2001) 1.37
The role of galectins in protein trafficking. Traffic (2009) 1.37
Probing the binding entropy of ligand-protein interactions by NMR. Chembiochem (2005) 1.29
Increased backbone mobility in beta-barrel enhances entropy gain driving binding of N-TIMP-1 to MMP-3. J Mol Biol (2003) 1.28
Molecular evolution of affinity and flexibility in the immune system. Proc Natl Acad Sci U S A (2007) 1.26
Configurational entropy in protein-peptide binding: computational study of Tsg101 ubiquitin E2 variant domain with an HIV-derived PTAP nonapeptide. J Mol Biol (2009) 1.26
Effects of ion binding on the backbone dynamics of calbindin D9k determined by 15N NMR relaxation. Biochemistry (1993) 1.25
Protein side-chain dynamics and residual conformational entropy. J Am Chem Soc (2009) 1.25
Pervasive conformational fluctuations on microsecond time scales in a fibronectin type III domain. Nat Struct Biol (1998) 1.23
Affinity of galectin-8 and its carbohydrate recognition domains for ligands in solution and at the cell surface. Glycobiology (2007) 1.21
Backbone and methyl dynamics of the regulatory domain of troponin C: anisotropic rotational diffusion and contribution of conformational entropy to calcium affinity. J Mol Biol (1998) 1.20
Site-site communication in the EF-hand Ca2+-binding protein calbindin D9k. Nat Struct Biol (2000) 1.18
Structural and thermodynamic studies on cation-Pi interactions in lectin-ligand complexes: high-affinity galectin-3 inhibitors through fine-tuning of an arginine-arene interaction. J Am Chem Soc (2005) 1.17
Accurate sampling of high-frequency motions in proteins by steady-state (15)N-{(1)H} nuclear Overhauser effect measurements in the presence of cross-correlated relaxation. J Am Chem Soc (2009) 1.17
Leucine side-chain conformation and dynamics in proteins from 13C NMR chemical shifts. Chembiochem (2009) 1.16
Dynamics of galectin-3 in the nucleus and cytoplasm. Biochim Biophys Acta (2009) 1.14
Quaternary solution structures of galectins-1, -3, and -7. Glycobiology (2003) 1.13
Thermodynamics of binding of 2-methoxy-3-isopropylpyrazine and 2-methoxy-3-isobutylpyrazine to the major urinary protein. J Am Chem Soc (2004) 1.13
Thermodynamic binding studies of bivalent oligosaccharides to galectin-1, galectin-3, and the carbohydrate recognition domain of galectin-3. Glycobiology (2004) 1.12
An exchange-free measure of 15N transverse relaxation: an NMR spectroscopy application to the study of a folding intermediate with pervasive chemical exchange. J Am Chem Soc (2007) 1.11
Deuterium spin probes of side-chain dynamics in proteins. 2. Spectral density mapping and identification of nanosecond time-scale side-chain motions. J Am Chem Soc (2002) 1.08
Entropic contributions and the influence of the hydrophobic environment in promiscuous protein-protein association. Proc Natl Acad Sci U S A (2008) 1.07
The physical basis of model-free analysis of NMR relaxation data from proteins and complex fluids. J Chem Phys (2009) 1.06
Interpretation of 15N NMR relaxation data of globular proteins using hydrodynamic calculations with HYDRONMR. J Biomol NMR (2002) 1.05
Homodimeric galectin-7 (p53-induced gene 1) is a negative growth regulator for human neuroblastoma cells. Oncogene (2003) 1.05
An increase in side chain entropy facilitates effector binding: NMR characterization of the side chain methyl group dynamics in Cdc42Hs. Biochemistry (2001) 1.02
Lactose binding to galectin-1 modulates structural dynamics, increases conformational entropy, and occurs with apparent negative cooperativity. J Mol Biol (2010) 1.02
Conformational differences in liganded and unliganded states of Galectin-3. Biochemistry (2003) 1.01
A dictionary for protein side-chain entropies from NMR order parameters. J Am Chem Soc (2009) 1.00
(Thermo)dynamic role of receptor flexibility, entropy, and motional correlation in protein-ligand binding. Chemphyschem (2008) 1.00
Slow diffusion of lactose out of galectin-3 crystals monitored by X-ray crystallography: possible implications for ligand-exchange protocols. Acta Crystallogr D Biol Crystallogr (2007) 0.98
Global changes in local protein dynamics reduce the entropic cost of carbohydrate binding in the arabinose-binding protein. J Mol Biol (2007) 0.98
Functional dynamics of human FKBP12 revealed by methyl 13C rotating frame relaxation dispersion NMR spectroscopy. J Am Chem Soc (2006) 0.95
Selective characterization of microsecond motions in proteins by NMR relaxation. J Am Chem Soc (2009) 0.95
Galectin-1 as a potential therapeutic target in autoimmune disorders and cancer. Expert Opin Biol Ther (2008) 0.95
C2-symmetrical thiodigalactoside bis-benzamido derivatives as high-affinity inhibitors of galectin-3: efficient lectin inhibition through double arginine-arene interactions. Angew Chem Int Ed Engl (2005) 0.94
Isotope labeling methods for studies of excited protein states by relaxation dispersion NMR spectroscopy. Nat Protoc (2009) 0.93
Assignment of 1H, 15N and 13C resonances of the carbohydrate recognition domain of human galectin-3. J Biomol NMR (2001) 0.92
Double affinity amplification of galectin-ligand interactions through arginine-arene interactions: synthetic, thermodynamic, and computational studies with aromatic diamido thiodigalactosides. Chemistry (2008) 0.90
Conformational entropy changes upon lactose binding to the carbohydrate recognition domain of galectin-3. J Biomol NMR (2009) 0.90
Thermodynamic analysis of the binding of galactose and poly-N-acetyllactosamine derivatives to human galectin-3. FEBS Lett (2001) 0.89
Induced disorder in protein-ligand complexes as a drug-design strategy. Mol Pharm (2008) 0.88
Low micromolar inhibitors of galectin-3 based on 3'-derivatization of N-acetyllactosamine. Chembiochem (2002) 0.88
3-(1,2,3-Triazol-1-yl)-1-thio-galactosides as small, efficient, and hydrolytically stable inhibitors of galectin-3. Bioorg Med Chem Lett (2005) 0.88
Disease-associated carbohydrate-recognising proteins and structure-based inhibitor design. Curr Opin Struct Biol (2008) 0.87
1H-1,2,3-triazol-1-yl thiodigalactoside derivatives as high affinity galectin-3 inhibitors. Bioorg Med Chem (2010) 0.87
Galectin-inhibitory thiodigalactoside ester derivatives have antimigratory effects in cultured lung and prostate cancer cells. J Med Chem (2008) 0.85
Residual ligand entropy in the binding of p-substituted benzenesulfonamide ligands to bovine carbonic anhydrase II. J Am Chem Soc (2008) 0.85
Efficient assignment of methyl resonances: enhanced sensitivity by gradient selection in a DE-MQ-(H)CC(m)Ht (m)-TOCSY experiment. J Biomol NMR (2004) 0.85
Studies of arginine-arene interactions through synthesis and evaluation of a series of galectin-binding aromatic lactose esters. Chembiochem (2007) 0.82
Fluorescence polarization to study galectin-ligand interactions. Methods Enzymol (2003) 0.81
Arginine binding motifs: design and synthesis of galactose-derived arginine tweezers as galectin-3 inhibitors. J Med Chem (2008) 0.79
Fragment-based development of triazole-substituted O-galactosyl aldoximes with fragment-induced affinity and selectivity for galectin-3. Org Biomol Chem (2009) 0.76
Enzyme dynamics during catalysis. Science (2002) 4.39
Functional adaptation of BabA, the H. pylori ABO blood group antigen binding adhesin. Science (2004) 3.06
Regulation of alternative macrophage activation by galectin-3. J Immunol (2008) 2.28
Regulation of transforming growth factor-β1-driven lung fibrosis by galectin-3. Am J Respir Crit Care Med (2011) 2.09
Galectin-1, -2, and -3 exhibit differential recognition of sialylated glycans and blood group antigens. J Biol Chem (2008) 2.02
Galectin-3, a marker for vacuole lysis by invasive pathogens. Cell Microbiol (2009) 1.79
Differential roles of galectin-1 and galectin-3 in regulating leukocyte viability and cytokine secretion. J Immunol (2008) 1.51
Fractional 13C enrichment of isolated carbons using [1-13C]- or [2- 13C]-glucose facilitates the accurate measurement of dynamics at backbone Calpha and side-chain methyl positions in proteins. J Biomol NMR (2007) 1.49
Phylogenetic analysis of the vertebrate galectin family. Mol Biol Evol (2004) 1.46
Physical properties of Escherichia coli P pili measured by optical tweezers. Biophys J (2004) 1.45
Apical sorting by galectin-3-dependent glycoprotein clustering. Traffic (2007) 1.45
The ribosomal stalk binds to translation factors IF2, EF-Tu, EF-G and RF3 via a conserved region of the L12 C-terminal domain. J Mol Biol (2006) 1.45
Galectin-4 in normal tissues and cancer. Glycoconj J (2004) 1.42
Metal ion enhanced binding of AMD3100 to Asp262 in the CXCR4 receptor. Biochemistry (2003) 1.40
The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities. Expert Opin Drug Discov (2015) 1.36
Dendritic cell maturation results in pronounced changes in glycan expression affecting recognition by siglecs and galectins. J Immunol (2007) 1.34
The structures of frataxin oligomers reveal the mechanism for the delivery and detoxification of iron. Structure (2006) 1.31
Calbindin D28k exhibits properties characteristic of a Ca2+ sensor. J Biol Chem (2002) 1.29
Ligand affinities predicted with the MM/PBSA method: dependence on the simulation method and the force field. J Med Chem (2006) 1.28
Affinity of galectin-8 and its carbohydrate recognition domains for ligands in solution and at the cell surface. Glycobiology (2007) 1.21
Complex N-glycans are the major ligands for galectin-1, -3, and -8 on Chinese hamster ovary cells. Glycobiology (2005) 1.18
Structural and thermodynamic studies on cation-Pi interactions in lectin-ligand complexes: high-affinity galectin-3 inhibitors through fine-tuning of an arginine-arene interaction. J Am Chem Soc (2005) 1.17
How to obtain statistically converged MM/GBSA results. J Comput Chem (2010) 1.16
Structures of the high-valent metal-ion haem-oxygen intermediates in peroxidases, oxygenases and catalases. J Inorg Biochem (2006) 1.15
Truncated galectin-3 inhibits tumor growth and metastasis in orthotopic nude mouse model of human breast cancer. Clin Cancer Res (2003) 1.15
The importance of porphyrin distortions for the ferrochelatase reaction. J Biol Inorg Chem (2002) 1.14
Conformation and dynamics of ribosomal stalk protein L12 in solution and on the ribosome. Biochemistry (2004) 1.13
Galectin-3 deficiency prevents concanavalin A-induced hepatitis in mice. Hepatology (2012) 1.12
The influence of X-rays on the structural studies of peroxide-derived myoglobin intermediates. Chem Biodivers (2008) 1.11
A combined quantum and molecular mechanical study of the O2 reductive cleavage in the catalytic cycle of multicopper oxidases. Inorg Chem (2005) 1.08
Different affinity of galectins for human serum glycoproteins: galectin-3 binds many protease inhibitors and acute phase proteins. Glycobiology (2008) 1.07
Characterization of chemical exchange using residual dipolar coupling. J Am Chem Soc (2007) 1.07
Structure and Dynamics of Ribosomal Protein L12: An Ensemble Model Based on SAXS and NMR Relaxation. Biophys J (2010) 1.07
How O2 binds to heme: reasons for rapid binding and spin inversion. J Biol Chem (2004) 1.06
Galectin inhibitory disaccharides promote tumour immunity in a breast cancer model. Cancer Lett (2010) 1.04
Prediction of activation energies for hydrogen abstraction by cytochrome p450. J Med Chem (2006) 1.04
Galectin-3 functions as an opsonin and enhances the macrophage clearance of apoptotic neutrophils. Glycobiology (2008) 1.04
Transient structural distortion of metal-free Cu/Zn superoxide dismutase triggers aberrant oligomerization. Proc Natl Acad Sci U S A (2009) 1.04
Correlated dynamics of consecutive residues reveal transient and cooperative unfolding of secondary structure in proteins. Proc Natl Acad Sci U S A (2005) 1.03
Activation of the neutrophil nicotinamide adenine dinucleotide phosphate oxidase by galectin-1. J Immunol (2002) 1.03
Metal swap between Zn7-metallothionein-3 and amyloid-beta-Cu protects against amyloid-beta toxicity. Nat Chem Biol (2008) 1.03
Biosynthetic 13C labeling of aromatic side chains in proteins for NMR relaxation measurements. J Am Chem Soc (2006) 1.02
Molecular dynamics and NMR spectroscopy studies of E. coli lipopolysaccharide structure and dynamics. Biophys J (2013) 1.01
Multiple-timescale dynamics of side-chain carboxyl and carbonyl groups in proteins by 13C nuclear spin relaxation. J Am Chem Soc (2008) 1.01
Theoretical study of the discrimination between O(2) and CO by myoglobin. J Inorg Biochem (2002) 1.01
Conformational differences in liganded and unliganded states of Galectin-3. Biochemistry (2003) 1.01
Mutational tuning of galectin-3 specificity and biological function. J Biol Chem (2010) 1.01
A synthetic analogue of Rieske-type [2Fe-2S] clusters. Angew Chem Int Ed Engl (2008) 1.01
Review: studies of ferric heme proteins with highly anisotropic/highly axial low spin (S = 1/2) electron paramagnetic resonance signals with bis-histidine and histidine-methionine axial iron coordination. Biopolymers (2009) 1.00
Ligand induced galectin-3 protein self-association. J Biol Chem (2012) 1.00
The salivary mucin MG1 (MUC5B) carries a repertoire of unique oligosaccharides that is large and diverse. Glycobiology (2002) 1.00
Crystal structures of the Chromobacterium violaceumω-transaminase reveal major structural rearrangements upon binding of coenzyme PLP. FEBS J (2012) 0.99
Crystal structure of N-glycosylated human glypican-1 core protein: structure of two loops evolutionarily conserved in vertebrate glypican-1. J Biol Chem (2012) 0.99
Quantum mechanical free energy barrier for an enzymatic reaction. Phys Rev Lett (2005) 0.99
Influence of the [2Fe]H subcluster environment on the properties of key intermediates in the catalytic cycle of [FeFe] hydrogenases: hints for the rational design of synthetic catalysts. Angew Chem Int Ed Engl (2009) 0.99
Galectin-3 binds lactosaminylated lipooligosaccharides from Neisseria gonorrhoeae and is selectively expressed by mucosal epithelial cells that are infected. Cell Microbiol (2002) 0.98
On the role of the axial ligand in heme proteins: a theoretical study. J Biol Inorg Chem (2004) 0.98
An MM/3D-RISM approach for ligand binding affinities. J Phys Chem B (2010) 0.97
Will molecular dynamics simulations of proteins ever reach equilibrium? Phys Chem Chem Phys (2012) 0.97
The crystal structure of peroxymyoglobin generated through cryoradiolytic reduction of myoglobin compound III during data collection. Biochem J (2008) 0.97
Reaction mechanism of porphyrin metallation studied by theoretical methods. Chemistry (2005) 0.96
100% complete assignment of non-labile (1)H, (13)C, and (15)N signals for calcium-loaded Calbindin D(9k) P43G. Biomol NMR Assign (2010) 0.96
Microsecond protein dynamics measured by 13Calpha rotating-frame spin relaxation. Chembiochem (2005) 0.96
Galectin-3 endocytosis by carbohydrate independent and dependent pathways in different macrophage like cell types. Biochim Biophys Acta (2012) 0.96
How the Co-C bond is cleaved in coenzyme B12 enzymes: a theoretical study. J Am Chem Soc (2005) 0.95
Functional dynamics of human FKBP12 revealed by methyl 13C rotating frame relaxation dispersion NMR spectroscopy. J Am Chem Soc (2006) 0.95
The carbohydrate-binding site in galectin-3 is preorganized to recognize a sugarlike framework of oxygens: ultra-high-resolution structures and water dynamics. Biochemistry (2011) 0.94
C2-symmetrical thiodigalactoside bis-benzamido derivatives as high-affinity inhibitors of galectin-3: efficient lectin inhibition through double arginine-arene interactions. Angew Chem Int Ed Engl (2005) 0.94
Galectin-3 targeted therapy with a small molecule inhibitor activates apoptosis and enhances both chemosensitivity and radiosensitivity in papillary thyroid cancer. Mol Cancer Res (2009) 0.93
C2-symmetric macrocyclic carbohydrate/amino acid hybrids through copper(I)-catalyzed formation of 1,2,3-triazoles. J Org Chem (2005) 0.93
Probing the acceptor substrate binding site of Trypanosoma cruzi trans-sialidase with systematically modified substrates and glycoside libraries. Org Biomol Chem (2011) 0.93
Metal binding to Bacillus subtilis ferrochelatase and interaction between metal sites. J Biol Inorg Chem (2003) 0.92
Identification of a novel streptococcal adhesin P (SadP) protein recognizing galactosyl-α1-4-galactose-containing glycoconjugates: convergent evolution of bacterial pathogens to binding of the same host receptor. J Biol Chem (2011) 0.92
Transient aggregation and stable dimerization induced by introducing an Alzheimer sequence into a water-soluble protein. Biochemistry (2004) 0.92
Free-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host-guest binding energies. J Comput Aided Mol Des (2014) 0.92
The reaction mechanism of iron and manganese superoxide dismutases studied by theoretical calculations. J Comput Chem (2006) 0.92
Performance of density functionals for first row transition metal systems. J Chem Phys (2007) 0.92
The protonation status of compound II in myoglobin, studied by a combination of experimental data and quantum chemical calculations: quantum refinement. Biophys J (2004) 0.91
Convergence of QM/MM free-energy perturbations based on molecular-mechanics or semiempirical simulations. Phys Chem Chem Phys (2012) 0.91