Energetics of Zn2+ binding to a series of biologically relevant ligands: A molecular mechanics investigation grounded on ab initio self‐consistent field supermolecular computations
暂无分享,去创建一个
[1] Nohad Gresh,et al. Cation–ligand interactions: Reproduction of extended basis set Ab initio SCF computations by the SIBFA 2 additive procedure , 1985 .
[2] J. Berg,et al. Potential metal-binding domains in nucleic acid binding proteins. , 1986, Science.
[3] P. Fowler,et al. Rotational spectra and structures of van der Waals dimers of Ar with a series of fluorocarbons: Ar⋅⋅⋅CH2CHF, Ar⋅⋅⋅CH2CF2, and Ar⋅⋅⋅CHFCF2 , 1991 .
[4] L. Dang. Development of nonadditive intermolecular potentials using molecular dynamics: Solvation of Li+ and F− ions in polarizable water , 1992 .
[5] P. Kollman,et al. Ab initio calculations on aquated chloride (Cl-(H2O)14) clusters: comparison with the results from molecular dynamics simulations , 1992 .
[6] A. Leś,et al. A molecular orbital study of the hydration of ions. The role of nonadditive effects in the hydration shells around Mg2+ and Ca2+ , 1982 .
[7] Brian W. Matthews,et al. Structural basis of the action of thermolysin and related zinc peptidases , 1988 .
[8] A. Stone,et al. A six-site intermolecular potential scheme for the azabenzene molecules, derived by crystal structure analysis , 1984 .
[9] D. Silverman,et al. The catalytic mechanism of carbonic anhydrase: implications of a rate-limiting protolysis of water , 1988 .
[10] Michiel Sprik,et al. COMPUTER-SIMULATION OF THE DYNAMICS OF INDUCED POLARIZATION FLUCTUATIONS IN WATER , 1991 .
[11] J. Schwartz,et al. The enkephalinase inhibitor thiorphan shows antinociceptive activity in mice , 1980, Nature.
[12] Alberte Pullman,et al. Anab initio theoretical study of the binding of ZnII with biologically significant ligands: CO2, H2O, OH−, imidazole, and imidazolate , 1978 .
[13] Kenneth M. Merz,et al. Mode of action of carbonic anhydrase , 1989 .
[14] William H. Fink,et al. Frozen fragment reduced variational space analysis of hydrogen bonding interactions. Application to the water dimer , 1987 .
[15] Peter A. Kollman,et al. Implementation of nonadditive intermolecular potentials by use of molecular dynamics: development of a water-water potential and water-ion cluster interactions , 1990 .
[16] D. R. Garmer,et al. A Comprehensive Energy Component Analysis of the Interaction of Hard and Soft Dications with Biological Ligands , 1994 .
[17] P. Kollman,et al. Water–water and water–ion potential functions including terms for many body effects , 1985 .
[18] W. Bode,et al. Astacins, serralysins, snake venom and matrix metalloproteinases exhibit identical zinc‐binding environments (HEXXHXXGXXH and Met‐turn) and topologies and should be grouped into a common family, the ‘metzincins’ , 1993, FEBS letters.
[19] E. Kochanski. Non-additivity of SCF interaction energies in H3O+H2O)2 , 1987 .
[20] Y. Kim,et al. Dependence of the closed-shell repulsive interaction on the overlap of the electron densities , 1981 .
[21] D. W. Turner,et al. The electronic structures of methane, ethane, ethylene and formaldehyde studied by high-resolution molecular photoelectron spectroscopy , 1968 .
[22] W. Lipscomb,et al. Crystal structure of the complex of carboxypeptidase A with a strongly bound phosphonate in a new crystalline form: comparison with structures of other complexes. , 1990, Biochemistry.
[23] Orlando Tapia,et al. An ab initio study of transition structures and associated products in [ZnOHCO2]+, [ZnHCO3H2O]+, and [Zn(NH3)3HCO3]+ hypersurfaces. On the role of zinc in the catalytic mechanism of carbonic anhydrase , 1990 .
[24] Enrico Clementi,et al. Atomic Screening Constants from SCF Functions , 1963 .
[25] P. Claverie,et al. The exact multicenter multipolar part of a molecular charge distribution and its simplified representations , 1988 .
[26] Michel Dupuis,et al. Molecular symmetry and closed‐shell SCF calculations. I , 1977 .
[27] P. Claverie,et al. Computations of intermolecular interactions: Expansion of a charge-transfer energy contribution in the framework of an additive procedure. Applications to hydrogen-bonded systems , 1982 .
[28] A. Alex,et al. MO‐Studies of enzyme reaction mechanisms. I. Model molecular orbital study of the cleavage of peptides by carboxypeptidase A , 1992 .
[29] B. Matthews,et al. Binding of hydroxamic acid inhibitors to crystalline thermolysin suggests a pentacoordinate zinc intermediate in catalysis. , 1982, Biochemistry.
[30] D W Cushman,et al. Angiotensin-converting enzyme inhibitors: biochemical properties and biological actions. , 1984, CRC critical reviews in biochemistry.
[31] J. Murrell,et al. The dependence of exchange energy on orbital overlap , 1970 .
[32] Claude Giessner-Prettre,et al. A theoretical study of Zn++ interacting with models of ligands present at the thermolysin active site , 1989, J. Comput. Aided Mol. Des..
[33] D. Pérahia,et al. Cation-binding to biomolecules , 1976 .
[34] A. Stone,et al. THE ANISOTROPY OF THE CL2-CL2 PAIR POTENTIAL AS SHOWN BY THE CRYSTAL-STRUCTURE - EVIDENCE FOR INTERMOLECULAR BONDING OR LONE PAIR EFFECTS , 1982 .
[35] A. Pullman,et al. Ab initio molecular-orbital study of the binding of ZnII with SH2 and SH− , 1978 .
[36] Harold Basch,et al. Compact effective potentials and efficient shared‐exponent basis sets for the first‐ and second‐row atoms , 1984 .
[37] D. R. Garmer,et al. Active site ionicity and the mechanism of carbonic anhydrase , 1991 .
[38] A. Stone. Assessment of multipolar approximations to the induction energy , 1989 .
[39] J. Tomasi,et al. Decomposition of the interaction energy between metal cations and water or ammonia with inclusion of counterpoise corrections to the interaction energy terms , 1989 .
[40] Sarah L. Price,et al. SOME NEW IDEAS IN THE THEORY OF INTERMOLECULAR FORCES - ANISOTROPIC ATOM ATOM POTENTIALS , 1988 .
[41] P. Claverie,et al. Interactions between nucleic acid bases in hydrogen bonded and stacked configurations: The role of the molecular charge distribution , 1981 .
[42] Omar A. Karim,et al. Simulation of an anion in water: effect of ion polarizability , 1991 .
[43] Kazuo Kitaura,et al. A new energy decomposition scheme for molecular interactions within the Hartree‐Fock approximation , 1976 .
[44] B. Matthews,et al. Thiorphan and retro-thiorphan display equivalent interactions when bound to crystalline thermolysin. , 1989, Biochemistry.
[45] John B. O. Mitchell,et al. The nature of the N H…︁OC hydrogen bond: An intermolecular perturbation theory study of the formamide/formaldehyde complex , 1990 .
[46] A. Veillard,et al. Gaussian basis sets for molecular wavefunctions containing third-row atoms , 1971 .
[47] A. Pullman,et al. Molecular potential, cation binding, and hydration properties of the carboxylate anion. Ab initio studies with an extended polarized basis set , 1981 .
[48] Nohad Gresh,et al. Intermolecular interactions: Elaboration on an additive procedure including an explicit charge-transfer contribution , 1986 .
[49] Michel Dupuis,et al. Molecular symmetry. II. Gradient of electronic energy with respect to nuclear coordinates , 1978 .
[50] Nohad Gresh,et al. Mono‐ and poly‐ligated complexes of Zn2+: An ab initio analysis of the metal–ligand interaction energy , 1995, J. Comput. Chem..
[51] P. Claverie,et al. Theoretical studies of molecular conformation. Derivation of an additive procedure for the computation of intramolecular interaction energies. Comparison withab initio SCF computations , 1984 .
[52] W. J. Stevens,et al. Transferability of molecular distributed polarizabilities from a simple localized orbital based method , 1989 .
[53] S. Price,et al. An overlap model for estimating the anisotropy of repulsion , 1990 .