Theory of electrostatic interactions in macromolecules.
暂无分享,去创建一个
[1] B. Honig,et al. Accurate First Principles Calculation of Molecular Charge Distributions and Solvation Energies from Ab Initio Quantum Mechanics and Continuum Dielectric Theory , 1994 .
[2] B Honig,et al. Structural origins of pH and ionic strength effects on protein stability. Acid denaturation of sperm whale apomyoglobin. , 1994, Journal of molecular biology.
[3] Michael A. Bukatin,et al. Incorporation of reaction field effects into density functional calculations for molecules of arbitrary shape in solution , 1994 .
[4] D. Walters,et al. Tautomeric states of the histidine residues of bovine pancreatic ribonuclease A. Application of carbon 13 nuclear magnetic resonance spectroscopy. , 1980, The Journal of biological chemistry.
[5] D. Roush,et al. Electrostatic potentials and electrostatic interaction energies of rat cytochrome b5 and a simulated anion-exchange adsorbent surface. , 1994, Biophysical journal.
[6] T. Darden,et al. Atomic-level accuracy in simulations of large protein crystals. , 1994, Proceedings of the National Academy of Sciences of the United States of America.
[7] P E Wright,et al. Electrostatic calculations of side-chain pK(a) values in myoglobin and comparison with NMR data for histidines. , 1993, Biochemistry.
[8] Malcolm E. Davis,et al. The inducible multipole solvation model: A new model for solvation effects on solute electrostatics , 1994 .
[9] Steven W. Rick,et al. The Aqueous Solvation of Water: A Comparison of Continuum Methods with Molecular Dynamics , 1994 .
[10] Douglas A. Lauffenburger,et al. NUMERICAL SOLUTION OF THE NONLINEAR POISSON-BOLTZMANN EQUATION FOR A MEMBRANE-ELECTROLYTE SYSTEM , 1994 .
[11] K. Sharp,et al. Macroscopic models of aqueous solutions : biological and chemical applications , 1993 .
[12] Arieh Warshel,et al. Microscopic simulations of macroscopic dielectric constants of solvated proteins , 1991 .
[13] B. Palmer. A smooth truncation for polarizable water , 1994 .
[14] Huan-Xiang Zhou,et al. Macromolecular electrostatic energy within the nonlinear Poisson–Boltzmann equation , 1994 .
[15] G. Hummer,et al. Ion pair potentials-of-mean-force in water , 1994, chem-ph/9404001.
[16] L. Greengard. The Rapid Evaluation of Potential Fields in Particle Systems , 1988 .
[17] J. Warwicker,et al. The activity of porcine pancreatic phospholipase A2 in 20% alcohol/aqueous solvent, by experiment and electrostatics calculations. , 1994, Journal of molecular biology.
[18] T. Poulos,et al. The engineering of binding affinity at metal ion binding sites for the stabilization of proteins: subtilisin as a test case. , 1988, Biochemistry.
[19] K. Nagayama,et al. Stabilization of protein crystals by electrostatic interactions as revealed by a numerical approach. , 1993, Journal of molecular biology.
[20] Improved continuum electrostatic modelling in proteins, with comparison to experiment. , 1994, Journal of molecular biology.
[21] Peter C. Jurs,et al. Estimation of pKa for organic oxyacids using calculated atomic charges , 1993, J. Comput. Chem..
[22] I. Alkorta,et al. The induced polarization of the water molecule , 1994 .
[23] C. Lim,et al. Reducing the error due to the uncertainty in the Born radius in continuum dielectric calculations , 1994 .
[24] K. Sharp,et al. Accurate Calculation of Hydration Free Energies Using Macroscopic Solvent Models , 1994 .
[25] Dan N. Bernardo,et al. An Anisotropic Polarizable Water Model: Incorporation of All-Atom Polarizabilities into Molecular Mechanics Force Fields , 1994 .
[26] A. Warshel,et al. Calculations of Solvation Free Energies in Chemistry and Biology. , 1995 .
[27] Jiro Shimada,et al. Performance of fast multipole methods for calculating electrostatic interactions in biomacromolecular simulations , 1994, J. Comput. Chem..
[28] W. Olson,et al. Electrostatic effects in short superhelical DNA. , 1994, Biophysical chemistry.
[29] M. Gilson,et al. Small Molecule pKa Prediction with Continuum Electrostatics Calculations , 1994 .
[30] M. Gilson,et al. Acetylcholinesterase: diffusional encounter rate constants for dumbbell models of ligand. , 1995, Biophysical journal.
[31] Barry Honig,et al. Reevaluation of the Born model of ion hydration , 1985 .
[32] O. Steinhauser,et al. Cutoff size does strongly influence molecular dynamics results on solvated polypeptides. , 1992, Biochemistry.
[33] A. Karshikoff,et al. Electrostatic properties of two porin channels from Escherichia coli. , 1994, Journal of molecular biology.
[34] S. Subramaniam,et al. Treatment of electrostatic effects in proteins: Multigrid‐based newton iterative method for solution of the full nonlinear poisson–boltzmann equation , 1994, Proteins.
[35] H Oschkinat,et al. Receptor binding properties of four‐helix‐bundle growth factors deduced from electrostatic analysis , 1994, Protein science : a publication of the Protein Society.
[36] B. Honig,et al. Evaluation of the conformational free energies of loops in proteins , 1994, Proteins.
[37] Yoshio Inoue,et al. General parameterization of a reaction field theory combined with the boundary element method , 1994, J. Comput. Chem..
[38] B. Honig,et al. The electrostatic basis for the interfacial binding of secretory phospholipases A2. , 1994, Biophysical journal.
[39] P. Kollman,et al. Application of RESP charges to calculate conformational energies, hydrogen bond energies, and free energies of solvation , 1993 .
[40] I. Connerton,et al. An unequivocal example of cysteine proteinase activity affected by multiple electrostatic interactions. , 1994, Protein engineering.
[41] M. Gilson,et al. Prediction of pH-dependent properties of proteins. , 1994, Journal of molecular biology.
[42] Leslie Greengard,et al. A fast algorithm for particle simulations , 1987 .
[43] J A McCammon,et al. Combined conformational search and finite-difference Poisson-Boltzmann approach for flexible docking. Application to an operator mutation in the lambda repressor-operator complex. , 1994, Journal of molecular biology.
[44] Y Okamoto,et al. Dependence on the dielectric model and pH in a synthetic helical peptide studied by Monte Carlo simulated annealing , 1994, Biopolymers.
[45] Thomas Simonson,et al. Solvation Free Energies Estimated from Macroscopic Continuum Theory: An Accuracy Assessment , 1994 .
[46] P. Kollman,et al. A well-behaved electrostatic potential-based method using charge restraints for deriving atomic char , 1993 .
[47] R. Levy,et al. Intrinsic pKas of ionizable residues in proteins: An explicit solvent calculation for lysozyme , 1994, Proteins.
[48] David A. Case,et al. Incorporating solvation effects into density functional electronic structure calculations , 1994 .
[49] Arieh Warshel,et al. Microscopic and semimicroscopic calculations of electrostatic energies in proteins by the POLARIS and ENZYMIX programs , 1993, J. Comput. Chem..
[50] Sheng-Bai Zhu,et al. Sensitivity Analysis of a Polarizable Water Model , 1994 .
[51] B. Honig,et al. Environmental effects on the protonation states of active site residues in bacteriorhodopsin. , 1994, Biophysical journal.
[52] M. Gunner,et al. Electron-transfer kinetics and electrostatic properties of the Rhodobacter sphaeroides reaction center and soluble c-cytochromes. , 1993, Biochemistry.
[53] R. Abagyan,et al. Biased probability Monte Carlo conformational searches and electrostatic calculations for peptides and proteins. , 1994, Journal of molecular biology.
[54] B. Atanasov,et al. Spatial optimization of electrostatic interactions between the ionized groups in globular proteins , 1994, Proteins.
[55] Terry P. Lybrand,et al. A Comparison of Perturbation Methods and Poisson-Boltzmann Electrostatics Calculations for Estimation of Relative Solvation Free Energies , 1994 .
[56] B. Tidor,et al. Do salt bridges stabilize proteins? A continuum electrostatic analysis , 1994, Protein science : a publication of the Protein Society.
[57] B. Jayaram,et al. Counterion condensation in DNA systems: The cylindrical Poisson–Boltzmann model revisited , 1994 .
[58] A. Allerhand,et al. Titration behavior and tautomeric states of individual histidine residues of myoglobins. Application of natural abundance carbon 13 nuclear magnetic resonance spectroscopy. , 1977, The Journal of biological chemistry.
[59] J. Tainer,et al. The role of arginine 143 in the electrostatics and mechanism of Cu, Zn superoxide dismutase: Computational and experimental evaluation by mutational analysis , 1994, Proteins.
[60] G. Vriend,et al. The role of electrostatic charge in the membrane insertion of colicin A. Calculation and mutation. , 1994, European journal of biochemistry.
[61] Bernard R. Brooks,et al. New spherical‐cutoff methods for long‐range forces in macromolecular simulation , 1994, J. Comput. Chem..
[62] B Honig,et al. Salt effects on ligand-DNA binding. Minor groove binding antibiotics. , 1994, Journal of molecular biology.
[63] Effective water model for Monte Carlo simulations of proteins , 1995, Biopolymers.
[64] G. Lamm,et al. Monte Carlo and Poisson–Boltzmann calculations of the fraction of counterions bound to DNA , 1994, Biopolymers.
[65] T. M. Parker,et al. Nanometric design of extraordinary hydrophobic‐induced pKa shifts for aspartic acid: Relevance to protein mechanisms , 1994, Biopolymers.
[66] Bhyravabhotla Jayaram,et al. ELECTROSTATIC INTERACTIONS IN ALIPHATIC DICARBOXYLIC ACIDS : A COMPUTATIONAL ROUTE TO THE DETERMINATION OF PKA SHIFTS , 1994 .
[67] H. Schreiber,et al. Molecular dynamics studies of solvated polypeptides: Why the cut-off scheme does not work , 1992 .
[68] M. Tanokura. 1H-NMR study on the tautomerism of the imidazole ring of histidine residues. II. Microenvironments of histidine-12 and histidine-119 of bovine pancreatic ribonuclease A. , 1983, Biochimica et biophysica acta.
[69] A. Rashin. Electrostatics of ion-ion interactions in solution , 1989 .
[71] B. Honig,et al. Calculation of the total electrostatic energy of a macromolecular system: Solvation energies, binding energies, and conformational analysis , 1988, Proteins.
[72] Barry Honig,et al. Salt Effects on Protein-DNA Interactions: The λcI Repressor and EcoRI Endonuclease , 1994 .
[73] Molecular mechanics and electrostatic effects. , 1994, Biophysical chemistry.
[74] James Andrew McCammon,et al. Molecular dynamics simulation with a continuum electrostatic model of the solvent , 1995, J. Comput. Chem..
[75] Wilfred F. van Gunsteren,et al. A Comparison of Particle-Particle, Particle-Mesh and Ewald Methods for Calculating Electrostatic Interactions in Periodic Molecular Systems , 1994 .
[76] P. Tavan,et al. A structure adapted multipole method for electrostatic interactions in protein dynamics , 1994 .
[77] Anders Wallqvist,et al. Effective potentials for liquid water using polarizable and nonpolarizable models , 1993 .
[78] Minoru Saito,et al. Molecular dynamics simulations of proteins in solution: Artifacts caused by the cutoff approximation , 1994 .
[79] Wilfred F. van Gunsteren,et al. Computer Simulation of Biomolecular Systems: Theoretical and Experimental Applications , 1989 .
[80] H. Scheraga,et al. Theoretical Modeling of Electrostatic Effects of Titratable Side-Chain Groups on Protein Conformation in a Polar Ionic Solution. 1. Potential of Mean Force between Charged Lysine Residues and Titration of Poly(L-lysine) in 95% Methanol Solution , 1994 .
[81] Huan‐Xiang Zhou. Effects of Mutations and Complex Formation on the Reduction Potentials of Cytochrome c and Cytochrome c Peroxidase , 1994 .
[82] M. Gilson,et al. Acetylcholinesterase: Effects of Ionic Strength and Dimerization on the Rate Constants , 1994 .
[83] Giancarlo Ruocco,et al. Computer simulation of polarizable fluids: a consistent and fast way for dealing with polarizability and hyperpolarizability , 1994 .