Published in Proc Natl Acad Sci U S A on May 01, 1977
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Molecular dynamics simulation of photodissociation of carbon monoxide from hemoglobin. Proc Natl Acad Sci U S A (1985) 1.94
Charge stabilization mechanism in the visual and purple membrane pigments. Proc Natl Acad Sci U S A (1978) 1.58
Coupling between oxidation state and hydrogen bond conformation in heme proteins. Proc Natl Acad Sci U S A (1979) 1.15
Semiempirical calculations of model deoxyheme. Variation of calculated electromagnetic properties with electronic configuration and distance of iron from the plane. Biophys J (1978) 1.01
Structural heterogeneity of the Fe(2+)-N epsilon (HisF8) bond in various hemoglobin and myoglobin derivatives probed by the Raman-active iron histidine stretching mode. Biophys J (1993) 1.00
Model compounds for the T state of hemoglobin. Proc Natl Acad Sci U S A (1978) 0.88
Metastable photoproducts from carbon monoxide myoglobin. Proc Natl Acad Sci U S A (1986) 0.88
Detection of the heme perturbations caused by the quaternary R----T transition in oxyhemoglobin trout IV by resonance Raman scattering. Biophys J (1989) 0.85
A quantum-chemical picture of hemoglobin affinity. Proc Natl Acad Sci U S A (2007) 0.84
Picosecond study of the near infrared absorption band of hemoglobin after photolysis of carbonmonoxyhemoglobin. Biophys J (1991) 0.83
Steric control of CO binding in a totally synthetic heme protein model. Proc Natl Acad Sci U S A (1981) 0.82
Carboxy Mb at pH 3. Time-resolved resonance Raman study at cryogenic temperatures. Biophys J (1991) 0.82
Raman dispersion spectroscopy probes heme distortions in deoxyHb-trout IV involved in its T-state Bohr effect. Biophys J (1993) 0.79
Stereochemistry of cooperative effects in haemoglobin. Nature (1970) 13.71
Three-dimensional fourier synthesis of human deoxyhaemoglobin at 2-5 A resolution: refinement of the atomic model. J Mol Biol (1975) 3.29
Calculation of pi-pi excited state conformations and vibronic structure of retinal and related molecules. J Am Chem Soc (1974) 2.36
Resonance Raman spectra of heme proteins. Effects of oxidation and spin state. J Am Chem Soc (1974) 2.31
Nature of haem-haem interaction. Nature (1972) 1.98
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High resolution nuclear magnetic resonance spectra of hemoglobin. 3. The half-ligated state and allosteric interactions. J Mol Biol (1972) 1.32
Structure-function relations in hemoglobin as determined by x-ray absorption spectroscopy. Proc Natl Acad Sci U S A (1976) 1.31
Influence of globin structure on the state of the heme. 3. Changes in heme spectra accompanying allosteric transitions in methemoglobin and their implications for heme-heme interaction. Biochemistry (1974) 1.21
Letter: Oxygen binding to iron porphyrins. J Am Chem Soc (1975) 1.02
Binding of imidazole and 2-methylimidazole by hemes in organic solvents. Evidence for five-coordination. Biochem Biophys Res Commun (1974) 1.00
Raman study on the two quaternary states of unligated hemoglobin. Eur J Biochem (1974) 0.95
Ferrous porphyrins in organic solvents. I. Preparation and coordinating properties. Biochemistry (1974) 0.93
Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme. J Mol Biol (1976) 9.91
Computer simulation of protein folding. Nature (1975) 5.34
Calculations of electrostatic interactions in biological systems and in solutions. Q Rev Biophys (1984) 5.18
What are the dielectric "constants" of proteins and how to validate electrostatic models? Proteins (2001) 5.02
Energetics of enzyme catalysis. Proc Natl Acad Sci U S A (1978) 3.34
Bicycle-pedal model for the first step in the vision process. Nature (1976) 3.13
Calculation of pi-pi excited state conformations and vibronic structure of retinal and related molecules. J Am Chem Soc (1974) 2.36
Substrate-assisted catalysis as a mechanism for GTP hydrolysis of p21ras and other GTP-binding proteins. Nat Struct Biol (1995) 2.32
Conversion of light energy to electrostatic energy in the proton pump of Halobacterium halobium. Photochem Photobiol (1979) 2.20
Calculations of enzymatic reactions: calculations of pKa, proton transfer reactions, and general acid catalysis reactions in enzymes. Biochemistry (1981) 2.20
Calculations of antibody-antigen interactions: microscopic and semi-microscopic evaluation of the free energies of binding of phosphorylcholine analogs to McPC603. Protein Eng (1992) 2.15
Macroscopic models for studies of electrostatic interactions in proteins: limitations and applicability. Proc Natl Acad Sci U S A (1984) 2.08
Energetics of ion permeation through membrane channels. Solvation of Na+ by gramicidin A. Biophys J (1989) 2.07
The effect of protein relaxation on charge-charge interactions and dielectric constants of proteins. Biophys J (1998) 1.97
Dipoles localized at helix termini of proteins stabilize charges. Proc Natl Acad Sci U S A (1991) 1.77
Calculations of electrostatic energies in proteins. The energetics of ionized groups in bovine pancreatic trypsin inhibitor. J Mol Biol (1985) 1.75
Control of the redox potential of cytochrome c and microscopic dielectric effects in proteins. Biochemistry (1986) 1.70
Structure/function correlations of proteins using MM, QM/MM, and related approaches: methods, concepts, pitfalls, and current progress. Adv Protein Chem (2003) 1.64
Examining methods for calculations of binding free energies: LRA, LIE, PDLD-LRA, and PDLD/S-LRA calculations of ligands binding to an HIV protease. Proteins (2000) 1.62
On low-barrier hydrogen bonds and enzyme catalysis. Science (1995) 1.60
Electrostatic control of charge separation in bacterial photosynthesis. Biochim Biophys Acta (1990) 1.59
Charge stabilization mechanism in the visual and purple membrane pigments. Proc Natl Acad Sci U S A (1978) 1.58
Free energy of charges in solvated proteins: microscopic calculations using a reversible charging process. Biochemistry (1986) 1.57
Simulations of ion current in realistic models of ion channels: the KcsA potassium channel. Proteins (2002) 1.57
Interpretation of resonance Raman spectra of biological molecules. Annu Rev Biophys Bioeng (1977) 1.53
Mechanistic alternatives in phosphate monoester hydrolysis: what conclusions can be drawn from available experimental data? Chem Biol (1999) 1.47
How important are entropic contributions to enzyme catalysis? Proc Natl Acad Sci U S A (2000) 1.47
Comment on "a fast and simple method to calculate protonation states in proteins". Proteins (2000) 1.40
Dynamics of enzymatic reactions. Proc Natl Acad Sci U S A (1984) 1.39
How much do enzymes really gain by restraining their reacting fragments? J Am Chem Soc (2002) 1.38
Why have mutagenesis studies not located the general base in ras p21. Nat Struct Biol (1994) 1.38
How does GAP catalyze the GTPase reaction of Ras? A computer simulation study. Biochemistry (2000) 1.33
Why ion pair reversal by protein engineering is unlikely to succeed. Nature (1988) 1.31
Simulating proton translocations in proteins: probing proton transfer pathways in the Rhodobacter sphaeroides reaction center. Proteins (1999) 1.29
Protein control of iron-sulfur cluster redox potentials. J Biol Chem (1992) 1.28
Semiquantitative calculations of catalytic free energies in genetically modified enzymes. Biochemistry (1987) 1.20
Kinetic and spectroscopic effects of protein-chromophore electrostatic interactions in bacteriorhodopsin. Photochem Photobiol (1979) 1.15
Electrostatic contributions to protein-protein binding affinities: application to Rap/Raf interaction. Proteins (1998) 1.15
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On the mechanism of guanosine triphosphate hydrolysis in ras p21 proteins. Biochemistry (1992) 1.13
Role of arginine-38 in regulation of the cytochrome c oxidation-reduction equilibrium. Biochemistry (1989) 1.08
Mechanistic analysis of the observed linear free energy relationships in p21ras and related systems. Biochemistry (1996) 1.05
Computer simulation of the initial proton transfer step in human carbonic anhydrase I. J Mol Biol (1992) 1.05
Toward computer-aided site-directed mutagenesis of enzymes. Proc Natl Acad Sci U S A (1986) 1.03
A fast estimate of electrostatic group contributions to the free energy of protein-inhibitor binding. Protein Eng (1997) 1.02
Reorganization energy of the initial electron-transfer step in photosynthetic bacterial reaction centers. Biophys J (1998) 1.01
Electrostatic control of GTP and GDP binding in the oncoprotein p21ras. Structure (1996) 1.00
Linear free energy relationships in the intrinsic and GTPase activating protein-stimulated guanosine 5'-triphosphate hydrolysis of p21ras. Biochemistry (1996) 0.97
Folding and stability of helical proteins: carp myogen. J Mol Biol (1976) 0.95
Examining the case for the effect of barrier compression on tunneling, vibrationally enhanced catalysis, catalytic entropy and related issues. FEBS Lett (2010) 0.95
Effect of the Asn52----Ile mutation on the redox potential of yeast cytochrome c. Theory and experiment. J Mol Biol (1992) 0.95
Ab initio calculations of free energy barriers for chemical reactions in solution: proton transfer in [FHF]-. Pac Symp Biocomput (1996) 0.89
A computational study of the hydrolysis of dGTP analogues with halomethylene-modified leaving groups in solution: implications for the mechanism of DNA polymerases. Biochemistry (2009) 0.86
On catalytic preorganization in oxyanion holes: highlighting the problems with the gas-phase modeling of oxyanion holes and illustrating the need for complete enzyme models. J Org Chem (2010) 0.86
Calculations of free energy profiles for the staphylococcal nuclease catalyzed reaction. Biochemistry (1989) 0.85
Converting structural changes upon oxidation of cytochrome c to electrostatic reorganization energy. J Mol Biol (1983) 0.83
Conformation of retinal isomers. Biochemistry (1974) 0.79
Role of active site residues in the glycosylase step of T4 endonuclease V. Computer simulation studies on ionization states. Biochemistry (1999) 0.78
Empirical valence bond calculations of enzyme catalysis. Ann N Y Acad Sci (1981) 0.76
Microscopic simulation of quantum dynamics and nuclear tunneling in bacterial reaction centers. Photosynth Res (1989) 0.75