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Literature DB >> 17569997

AM1* parameters for copper and zinc.

Abstract

Our extension of the AM1 semiempirical molecular orbital technique, AM1*, has been parameterized for the elements Cu and Zn. The basis sets for both metals contain a set of d-orbitals. The zinc parameterization uses a filled d-shell to give 12 valence electrons. Thus, AM1* parameters are now available for H, C, N, O and F (which use the original AM1 parameters), Al, Si, P, S, Cl, Ti, Cu, Zn, Zr and Mo. The performance and typical errors of AM1* are discussed for the newly parameterized elements.

Entities: Chemical Species

Mesh：

Substances：
Copper
Zinc

Year: 2007 PMID： 17569997 DOI： 10.1007/s00894-007-0214-7

Source DB: PubMed Journal: J Mol Model ISSN： 0948-5023 Impact factor: 1.810

10 in total

1. PM3-compatible zinc parameters optimized for metalloenzyme active sites.

Authors: Edward N Brothers; Dimas Suarez; David W Deerfield; Kenneth M Merz
Journal: J Comput Chem Date: 2004-11-15 Impact factor: 3.376

2. Enthalpies of formation from B3LYP calculations.

Authors: Paul Winget; Timothy Clark
Journal: J Comput Chem Date: 2004-04-15 Impact factor: 3.376

3. Can the semiempirical PM3 scheme describe iron-containing bioinorganic molecules?

Authors: Jonathan P McNamara; Mahesh Sundararajan; Ian H Hillier; Jun Ge; Andrew Campbell; Claudio Morgado
Journal: J Comput Chem Date: 2006-09 Impact factor: 3.376

4. A PM3/d specific reaction parameterization for iron atom in the hydrogen abstraction catalyzed by soybean lipoxygenase-1.

Authors: Ismael Tejero; Angels González-Lafont; José M Lluch
Journal: J Comput Chem Date: 2007-04-30 Impact factor: 3.376

5. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density.

Authors:
Journal: Phys Rev B Condens Matter Date: 1988-01-15

6. Density-functional exchange-energy approximation with correct asymptotic behavior.

Authors:
Journal: Phys Rev A Gen Phys Date: 1988-09-15

7. AM1* parameters for aluminum, silicon, titanium and zirconium.

Authors: Paul Winget; Timothy Clark
Journal: J Mol Model Date: 2005-08-19 Impact factor: 1.810

Review 8. Copper and zinc metabolism in health and disease: speciation and interactions.

Authors: I Bremner; J H Beattie
Journal: Proc Nutr Soc Date: 1995-07 Impact factor: 6.297

9. Specific Reaction Parametrization of the AM1/d Hamiltonian for Phosphoryl Transfer Reactions: H, O, and P Atoms.

Authors: Kwangho Nam; Qiang Cui; Jiali Gao; Darrin M York
Journal: J Chem Theory Comput Date: 2007-03 Impact factor: 6.006

10. AM1* parameters for phosphorus, sulfur and chlorine.

Authors: Paul Winget; Anselm H C Horn; Cenk Selçuki; Bodo Martin; Timothy Clark
Journal: J Mol Model Date: 2003-09-04 Impact factor: 1.810

10 in total

12 in total

1. Density-functional expansion methods: evaluation of LDA, GGA, and meta-GGA functionals and different integral approximations.

Authors: Timothy J Giese; Darrin M York
Journal: J Chem Phys Date: 2010-12-28 Impact factor: 3.488

Review 9. Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications.

Authors: Anders S Christensen; Tomáš Kubař; Qiang Cui; Marcus Elstner
Journal: Chem Rev Date: 2016-04-13 Impact factor: 60.622

10. AM1* parameters for manganese and iron.

Authors: Hakan Kayi; Timothy Clark
Journal: J Mol Model Date: 2009-11-24 Impact factor: 1.810

AM1* parameters for copper and zinc.

1. PM3-compatible zinc parameters optimized for metalloenzyme active sites.

2. Enthalpies of formation from B3LYP calculations.

3. Can the semiempirical PM3 scheme describe iron-containing bioinorganic molecules?

4. A PM3/d specific reaction parameterization for iron atom in the hydrogen abstraction catalyzed by soybean lipoxygenase-1.

5. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density.

6. Density-functional exchange-energy approximation with correct asymptotic behavior.

7. AM1* parameters for aluminum, silicon, titanium and zirconium.

Review 8. Copper and zinc metabolism in health and disease: speciation and interactions.

9. Specific Reaction Parametrization of the AM1/d Hamiltonian for Phosphoryl Transfer Reactions: H, O, and P Atoms.

10. AM1* parameters for phosphorus, sulfur and chlorine.

1. Density-functional expansion methods: evaluation of LDA, GGA, and meta-GGA functionals and different integral approximations.

2. AM1* parameters for bromine and iodine.

3. AM1* parameters for vanadium and chromium.

Review 4. Metal Ion Modeling Using Classical Mechanics.

5. The local electron affinity for non-minimal basis sets.

6. AM1* parameters for gold.

7. AM1 parameters for palladium and silver.

8. EMPIRE: a highly parallel semiempirical molecular orbital program: 1: self-consistent field calculations.

Review 9. Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications.

10. AM1* parameters for manganese and iron.