Published in Science on September 07, 1990
Interpretation of ensembles created by multiple iterative rebuilding of macromolecular models. Acta Crystallogr D Biol Crystallogr (2007) 3.07
High-resolution electron microscopy of helical specimens: a fresh look at tobacco mosaic virus. J Mol Biol (2007) 2.67
Modelling dynamics in protein crystal structures by ensemble refinement. Elife (2012) 1.62
New advances in normal mode analysis of supermolecular complexes and applications to structural refinement. Curr Protein Pept Sci (2004) 1.41
Integrative, dynamic structural biology at atomic resolution--it's about time. Nat Methods (2015) 1.36
Conformational disorder of proteins assessed by real-space molecular dynamics refinement. Biophys J (2001) 1.01
Crystal structure of phospholipase A2 from Indian cobra reveals a trimeric association. Proc Natl Acad Sci U S A (1993) 0.96
Evidence of functional protein dynamics from X-ray crystallographic ensembles. PLoS Comput Biol (2010) 0.95
E pluribus unum, no more: from one crystal, many conformations. Curr Opin Struct Biol (2014) 0.91
Exploring structural variability in X-ray crystallographic models using protein local optimization by torsion-angle sampling. Acta Crystallogr D Biol Crystallogr (2008) 0.91
Resolution of structural heterogeneity in dynamic crystallography. Acta Crystallogr D Biol Crystallogr (2013) 0.88
Biomolecular structure refinement using the GROMOS simulation software. J Biomol NMR (2011) 0.88
Ensemble MD simulations restrained via crystallographic data: accurate structure leads to accurate dynamics. Protein Sci (2014) 0.82
Multistart simulated annealing refinement of the crystal structure of the 70S ribosome. Proc Natl Acad Sci U S A (2009) 0.80
Predicting X-ray diffuse scattering from translation-libration-screw structural ensembles. Acta Crystallogr D Biol Crystallogr (2015) 0.79
Crystallographic model validation: from diagnosis to healing. Curr Opin Struct Biol (2013) 0.79
Myosin dynamics on the millisecond time scale. Biophys Chem (2007) 0.78
Solution structure of porcine pancreatic phospholipase A2. EMBO J (1995) 0.78
Residue-level global and local ensemble-ensemble comparisons of protein domains. Protein Sci (2015) 0.77
Dependence of protein crystal stability on residue charge states and ion content of crystal solvent. Biophys J (2014) 0.76
Structural dynamics of a methionine γ-lyase for calicheamicin biosynthesis: Rotation of the conserved tyrosine stacking with pyridoxal phosphate. Struct Dyn (2016) 0.75
On the use of time-averaging restraints when deriving biomolecular structure from [Formula: see text]-coupling values obtained from NMR experiments. J Biomol NMR (2016) 0.75
Prediction of the occurrence of the ADP-binding beta alpha beta-fold in proteins, using an amino acid sequence fingerprint. J Mol Biol (1986) 9.13
The alpha-helix dipole and the properties of proteins. Nature (1978) 4.59
Crystal structures of human topoisomerase I in covalent and noncovalent complexes with DNA. Science (1998) 4.51
Crystal structure of a cholera toxin-related heat-labile enterotoxin from E. coli. Nature (1991) 4.11
A model for the mechanism of human topoisomerase I. Science (1998) 4.10
Predicted nucleotide-binding properties of p21 protein and its cancer-associated variant. Nature (1983) 3.94
The role of the alpha-helix dipole in protein function and structure. Prog Biophys Mol Biol (1985) 3.42
Crystal structure of cholera toxin B-pentamer bound to receptor GM1 pentasaccharide. Protein Sci (1994) 3.19
Dipoles of the alpha-helix and beta-sheet: their role in protein folding. Nature (1981) 2.56
Local elevation: a method for improving the searching properties of molecular dynamics simulation. J Comput Aided Mol Des (1994) 2.54
Reversible peptide folding in solution by molecular dynamics simulation. J Mol Biol (1998) 2.48
Fluctuation and cross-correlation analysis of protein motions observed in nanosecond molecular dynamics simulations. J Mol Biol (1995) 2.39
Folding-unfolding thermodynamics of a beta-heptapeptide from equilibrium simulations. Proteins (1999) 2.25
Synergistic effects of substrate-induced conformational changes in phosphoglycerate kinase activation. Nature (1997) 2.23
Refined structure of Escherichia coli heat-labile enterotoxin, a close relative of cholera toxin. J Mol Biol (1993) 2.17
Lactose binding to heat-labile enterotoxin revealed by X-ray crystallography. Nature (1992) 2.08
Structure of the heat shock protein chaperonin-10 of Mycobacterium leprae. Science (1996) 2.03
Difference density quality (DDQ): a method to assess the global and local correctness of macromolecular crystal structures. Acta Crystallogr D Biol Crystallogr (1999) 2.01
Decomposition of the free energy of a system in terms of specific interactions. Implications for theoretical and experimental studies. J Mol Biol (1994) 1.97
Dihydrofolate reductase from Lactobacillus casei. X-ray structure of the enzyme methotrexate.NADPH complex. J Biol Chem (1978) 1.94
Hydration of proteins. A comparison of experimental residence times of water molecules solvating the bovine pancreatic trypsin inhibitor with theoretical model calculations. J Mol Biol (1993) 1.88
Validation of the GROMOS force-field parameter set 45Alpha3 against nuclear magnetic resonance data of hen egg lysozyme. J Biomol NMR (2004) 1.76
Computer simulation of the dynamics of hydrated protein crystals and its comparison with x-ray data. Proc Natl Acad Sci U S A (1983) 1.69
Structure of bovine liver rhodanese. I. Structure determination at 2.5 A resolution and a comparison of the conformation and sequence of its two domains. J Mol Biol (1978) 1.67
Calculation of NMR-relaxation parameters for flexible molecules from molecular dynamics simulations. J Biomol NMR (2001) 1.65
Protein dynamics in solution and in a crystalline environment: a molecular dynamics study. Biochemistry (1982) 1.64
Entropy calculations on a reversibly folding peptide: changes in solute free energy cannot explain folding behavior. Proteins (2001) 1.63
The intact and cleaved human antithrombin III complex as a model for serpin-proteinase interactions. Nat Struct Biol (1994) 1.63
Crystal structure of hexameric haemocyanin from Panulirus interruptus refined at 3.2 A resolution. J Mol Biol (1989) 1.63
A protein structure from nuclear magnetic resonance data. lac repressor headpiece. J Mol Biol (1985) 1.62
Crystallographic analysis of oxygenated and deoxygenated states of arthropod hemocyanin shows unusual differences. Proteins (1994) 1.58
Translational and rotational diffusion of proteins. J Mol Biol (1994) 1.56
Crystal structure of p-hydroxybenzoate hydroxylase. J Mol Biol (1979) 1.53
Molecular dynamics simulation of hen egg white lysozyme: a test of the GROMOS96 force field against nuclear magnetic resonance data. Proteins (2000) 1.53
Three-dimensional structure of the diphtheria toxin repressor in complex with divalent cation co-repressors. Structure (1995) 1.53
High-resolution structure of the diphtheria toxin repressor complexed with cobalt and manganese reveals an SH3-like third domain and suggests a possible role of phosphate as co-corepressor. Biochemistry (1996) 1.47
Crystal structure of a cobalt-activated diphtheria toxin repressor-DNA complex reveals a metal-binding SH3-like domain. J Mol Biol (1999) 1.46
Glycolysis as a target for the design of new anti-trypanosome drugs. Drug Resist Updat (2001) 1.45
Crystal structure of the p-hydroxybenzoate hydroxylase-substrate complex refined at 1.9 A resolution. Analysis of the enzyme-substrate and enzyme-product complexes. J Mol Biol (1989) 1.44
Structure of bovine pancreatic phospholipase A2 at 1.7A resolution. J Mol Biol (1981) 1.44
Atomic structure of the cubic core of the pyruvate dehydrogenase multienzyme complex. Science (1992) 1.44
Galactose-binding site in Escherichia coli heat-labile enterotoxin (LT) and cholera toxin (CT). Mol Microbiol (1994) 1.43
Crystal structure of a new heat-labile enterotoxin, LT-IIb. Structure (1996) 1.42
Crystal structure of deoxygenated Limulus polyphemus subunit II hemocyanin at 2.18 A resolution: clues for a mechanism for allosteric regulation. Protein Sci (1993) 1.41
The covalent and tertiary structure of bovine liver rhodanese. Nature (1978) 1.41
The 2.0 A crystal structure of cephalosporin acylase. Structure (2000) 1.37
Molecular dynamics refinement of a thermitase-eglin-c complex at 1.98 A resolution and comparison of two crystal forms that differ in calcium content. J Mol Biol (1989) 1.34
Simulation of the thermal denaturation of hen egg white lysozyme: trapping the molten globule state. Biochemistry (1992) 1.34
A rapid method for positioning small flexible molecules, nucleic acids, and large protein fragments in experimental electron density maps. Proteins (1999) 1.33
Crystal structure of Mycobacterium tuberculosis 7,8-dihydropteroate synthase in complex with pterin monophosphate: new insight into the enzymatic mechanism and sulfa-drug action. J Mol Biol (2000) 1.32
Overcoming codon bias: a method for high-level overexpression of Plasmodium and other AT-rich parasite genes in Escherichia coli. Int J Parasitol (2000) 1.32
Crystal structure of the iron-dependent regulator (IdeR) from Mycobacterium tuberculosis shows both metal binding sites fully occupied. J Mol Biol (1999) 1.32
Principles of quasi-equivalence and Euclidean geometry govern the assembly of cubic and dodecahedral cores of pyruvate dehydrogenase complexes. Proc Natl Acad Sci U S A (1999) 1.31
Dielectric properties of proteins from simulation: the effects of solvent, ligands, pH, and temperature. Biophys J (2001) 1.30
Refined crystal structure of lipoamide dehydrogenase from Azotobacter vinelandii at 2.2 A resolution. A comparison with the structure of glutathione reductase. J Mol Biol (1991) 1.27
Three-dimensional structure of M. tuberculosis dihydrofolate reductase reveals opportunities for the design of novel tuberculosis drugs. J Mol Biol (2000) 1.27
Novel insights into catalytic mechanism from a crystal structure of human topoisomerase I in complex with DNA. Biochemistry (2000) 1.27
AB5 toxins. Curr Opin Struct Biol (1995) 1.26
A flash-annealing technique to improve diffraction limits and lower mosaicity in crystals of glycerol kinase. Acta Crystallogr D Biol Crystallogr (1998) 1.26
Structure of quinoprotein methylamine dehydrogenase at 2.25 A resolution. EMBO J (1989) 1.25
The 1.25 A resolution refinement of the cholera toxin B-pentamer: evidence of peptide backbone strain at the receptor-binding site. J Mol Biol (1998) 1.24
Structural flexibility in human topoisomerase I revealed in multiple non-isomorphous crystal structures. J Mol Biol (1999) 1.24
Crystal structure of recombinant human triosephosphate isomerase at 2.8 A resolution. Triosephosphate isomerase-related human genetic disorders and comparison with the trypanosomal enzyme. Protein Sci (1994) 1.23
Effects of the alpha-helix dipole upon the functioning and structure of proteins and peptides. Adv Biophys (1985) 1.23
Protein-protein interactions in the pyruvate dehydrogenase multienzyme complex: dihydrolipoamide dehydrogenase complexed with the binding domain of dihydrolipoamide acetyltransferase. Structure (1996) 1.22
The beta-peptide hairpin in solution: conformational study of a beta-hexapeptide in methanol by NMR spectroscopy and MD simulation. J Am Chem Soc (2001) 1.22
Comparison of the hemocyanin beta-barrel with other Greek key beta-barrels: possible importance of the "beta-zipper" in protein structure and folding. Proteins (1992) 1.21
A comparison of the three-dimensional structures of subtilisin BPN' and subtilisin novo. Cold Spring Harb Symp Quant Biol (1972) 1.21
AB(5) toxins: structures and inhibitor design. Curr Opin Struct Biol (2000) 1.19
The refined crystal structure of Pseudomonas putida lipoamide dehydrogenase complexed with NAD+ at 2.45 A resolution. Proteins (1992) 1.19
Crystal structure of 2-oxoisovalerate and dehydrogenase and the architecture of 2-oxo acid dehydrogenase multienzyme complexes. Nat Struct Biol (1999) 1.18
The crystal structure of the "open" and the "closed" conformation of the flexible loop of trypanosomal triosephosphate isomerase. Proteins (1991) 1.17
Comparison of MD simulations and NMR experiments for hen lysozyme. Analysis of local fluctuations, cooperative motions, and global changes. Biochemistry (1995) 1.17
Structure of porcine pancreatic phospholipase A2 at 2.6 A resolution and comparison with bovine phospholipase A2. J Mol Biol (1983) 1.16
Crystal structure of the iron-dependent regulator from Mycobacterium tuberculosis at 2.0-A resolution reveals the Src homology domain 3-like fold and metal binding function of the third domain. J Biol Chem (2000) 1.15
A very fast program for visualizing protein surfaces, channels and cavities. J Mol Graph (1989) 1.14
Computational approaches to study protein unfolding: hen egg white lysozyme as a case study. Proteins (1995) 1.13
Structural insights into the function of type IB topoisomerases. Curr Opin Struct Biol (1999) 1.13
Water molecules in DNA recognition II: a molecular dynamics view of the structure and hydration of the trp operator. J Mol Biol (1998) 1.13
Structure-based drug design: progress, results and challenges. Structure (1994) 1.13
The adaptability of the active site of trypanosomal triosephosphate isomerase as observed in the crystal structures of three different complexes. Proteins (1991) 1.12
Structure-based design of submicromolar, biologically active inhibitors of trypanosomatid glyceraldehyde-3-phosphate dehydrogenase. Proc Natl Acad Sci U S A (1999) 1.12
On the temperature and pressure dependence of a range of properties of a type of water model commonly used in high-temperature protein unfolding simulations. Biophys J (2000) 1.12
The effect of environment on the stability of an integral membrane helix: molecular dynamics simulations of surfactant protein C in chloroform, methanol and water. J Mol Biol (1995) 1.11
Role of GM1 binding in the mucosal immunogenicity and adjuvant activity of the Escherichia coli heat-labile enterotoxin and its B subunit. Immunology (1998) 1.11
Crystal structure of human branched-chain alpha-ketoacid dehydrogenase and the molecular basis of multienzyme complex deficiency in maple syrup urine disease. Structure (2000) 1.11
Motion of the DNA-binding domain with respect to the core of the diphtheria toxin repressor (DtxR) revealed in the crystal structures of apo- and holo-DtxR. J Biol Chem (1998) 1.11
Protein structures from NMR. Biochemistry (1988) 1.11
Structure of the native cysteine-sulfenic acid redox center of enterococcal NADH peroxidase refined at 2.8 A resolution. Biochemistry (1996) 1.10
Crystal structure of p-hydroxybenzoate hydroxylase complexed with its reaction product 3,4-dihydroxybenzoate. J Mol Biol (1988) 1.10
Selective inhibition of trypanosomal glyceraldehyde-3-phosphate dehydrogenase by protein structure-based design: toward new drugs for the treatment of sleeping sickness. J Med Chem (1994) 1.10
Three-dimensional structure of the human 'protective protein': structure of the precursor form suggests a complex activation mechanism. Structure (1995) 1.09
A mutant cholera toxin B subunit that binds GM1- ganglioside but lacks immunomodulatory or toxic activity. Proc Natl Acad Sci U S A (2001) 1.09
Time-averaged nuclear Overhauser effect distance restraints applied to tendamistat. J Mol Biol (1990) 1.09
Subtilisin Novo. The three-dimensional structure and its comparison with subtilisin BPN'. Eur J Biochem (1972) 1.08
Structure determination of the glycosomal triosephosphate isomerase from Trypanosoma brucei brucei at 2.4 A resolution. J Mol Biol (1987) 1.08
The importance of solute-solvent van der Waals interactions with interior atoms of biopolymers. J Am Chem Soc (2001) 1.07