Warning: Undefined array key "mm" in /www/wwwroot/www.ai-bt.com/si.php on line 10 Deprecated: trim(): Passing null to parameter #1 ($string) of type string is deprecated in /www/wwwroot/www.ai-bt.com/si.php on line 10 Polarized Molecular Orbital Model Chemistry. II. The PMO Method.

Literature DB >> 23378824

Polarized Molecular Orbital Model Chemistry. II. The PMO Method.

Peng Zhang¹, Luke Fiedler, Hannah R Leverentz, Donald G Truhlar, Jiali Gao.

Abstract

We present a new semiempirical molecular orbital method based on neglect of diatomic differential overlap. This method differs from previous NDDO-based methods in that we include p orbitals on hydrogen atoms to provide a more realistic modeling of polarizability. As in AM1-D and PM3-D, we also include damped dispersion. The formalism is based on the original MNDO one, but in the process of parameterization we make some specific changes to some of the functional forms. The present article is a demonstration of the capability of the new approach, and it presents a successful parametrization for compounds composed only of hydrogen and oxygen atoms, including the important case of water clusters.

Entities: CellLine Chemical Disease Species

Year: 2011 PMID： 23378824 PMCID： PMC3560573 DOI： 10.1021/ct100638g

Source DB: PubMed Journal: J Chem Theory Comput ISSN： 1549-9618 Impact factor: 6.006

27 in total

1. Atomic Level Anisotropy in the Electrostatic Modeling of Lone Pairs for a Polarizable Force Field Based on the Classical Drude Oscillator.

Authors: Edward Harder; Victor M Anisimov; Igor V Vorobyov; Pedro E M Lopes; Sergei Y Noskov; Alexander D MacKerell; Benoît Roux
Journal: J Chem Theory Comput Date: 2006-11 Impact factor: 6.006

2. RM1: a reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I.

Authors: Gerd B Rocha; Ricardo O Freire; Alfredo M Simas; James J P Stewart
Journal: J Comput Chem Date: 2006-07-30 Impact factor: 3.376

3. Semi-empirical molecular orbital methods including dispersion corrections for the accurate prediction of the full range of intermolecular interactions in biomolecules.

Authors: Jonathan P McNamara; Ian H Hillier
Journal: Phys Chem Chem Phys Date: 2007-03-22 Impact factor: 3.676

4. The Design of a Next Generation Force Field: The X-POL Potential.

Authors: Wangshen Xie; Jiali Gao
Journal: J Chem Theory Comput Date: 2007-11 Impact factor: 6.006

5. Density Functional and Semiempirical Molecular Orbital Methods Including Dispersion Corrections for the Accurate Description of Noncovalent Interactions Involving Sulfur-Containing Molecules.

Authors: Claudio A Morgado; Jonathan P McNamara; Ian H Hillier; Neil A Burton; Mark A Vincent
Journal: J Chem Theory Comput Date: 2007-09 Impact factor: 6.006

6. X-Pol Potential: An Electronic Structure-Based Force Field for Molecular Dynamics Simulation of a Solvated Protein in Water.

Authors: Wangshen Xie; Modesto Orozco; Donald G Truhlar; Jiali Gao
Journal: J Chem Theory Comput Date: 2009-02-17 Impact factor: 6.006

7. Development of a polarizable intermolecular potential function (PIPF) for liquid amides and alkanes.

Authors: Wangshen Xie; Jingzhi Pu; Alexander D Mackerell; Jiali Gao
Journal: J Chem Theory Comput Date: 2007 Impact factor: 6.006

8. 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

9. Energies, Geometries, and Charge Distributions of Zn Molecules, Clusters, and Biocenters from Coupled Cluster, Density Functional, and Neglect of Diatomic Differential Overlap Models.

Authors: Anastassia Sorkin; Donald G Truhlar; Elizabeth A Amin
Journal: J Chem Theory Comput Date: 2009-04-02 Impact factor: 6.006

10. Assessment of multicoefficient correlation methods, second-order Møller-Plesset perturbation theory, and density functional theory for H3O(+)(H2O)n (n = 1-5) and OH(-)(H2O)n (n = 1-4).

Authors: Erin E Dahlke; Michelle A Orthmeyer; Donald G Truhlar
Journal: J Phys Chem B Date: 2008-02-05 Impact factor: 2.991

14 in total

1. Erratum: Polarized Molecular Orbital Chemistry. 2. The PMO Method.

Authors: Peng Zhang; Luke Fiedler; Hannah R Leverentz; Donald G Truhlar; Jiali Gao
Journal: J Chem Theory Comput Date: 2012-07-31 Impact factor: 6.006

2. Quantum mechanical force field for water with explicit electronic polarization.

Authors: Jaebeom Han; Michael J M Mazack; Peng Zhang; Donald G Truhlar; Jiali Gao
Journal: J Chem Phys Date: 2013-08-07 Impact factor: 3.488

Review 3. 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

Polarized Molecular Orbital Model Chemistry. II. The PMO Method.

1. Atomic Level Anisotropy in the Electrostatic Modeling of Lone Pairs for a Polarizable Force Field Based on the Classical Drude Oscillator.

2. RM1: a reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I.

3. Semi-empirical molecular orbital methods including dispersion corrections for the accurate prediction of the full range of intermolecular interactions in biomolecules.

4. The Design of a Next Generation Force Field: The X-POL Potential.

5. Density Functional and Semiempirical Molecular Orbital Methods Including Dispersion Corrections for the Accurate Description of Noncovalent Interactions Involving Sulfur-Containing Molecules.

6. X-Pol Potential: An Electronic Structure-Based Force Field for Molecular Dynamics Simulation of a Solvated Protein in Water.

7. Development of a polarizable intermolecular potential function (PIPF) for liquid amides and alkanes.

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

9. Energies, Geometries, and Charge Distributions of Zn Molecules, Clusters, and Biocenters from Coupled Cluster, Density Functional, and Neglect of Diatomic Differential Overlap Models.

10. Assessment of multicoefficient correlation methods, second-order Møller-Plesset perturbation theory, and density functional theory for H3O(+)(H2O)n (n = 1-5) and OH(-)(H2O)n (n = 1-4).

1. Erratum: Polarized Molecular Orbital Chemistry. 2. The PMO Method.

2. Quantum mechanical force field for water with explicit electronic polarization.

Review 3. Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications.

4. Optimization of the explicit polarization (X-Pol) potential using a hybrid density functional.

5. Quantum mechanical force fields for condensed phase molecular simulations.

6. A Benchmark Test Suite for Proton Transfer Energies and its Use to Test Electronic Structure Model Chemistries.

7. Improving intermolecular interactions in DFTB3 using extended polarization from chemical-potential equalization.

8. Polarized Molecular Orbital Model Chemistry 3. The PMO Method Extended to Organic Chemistry.

9. Quantum mechanical force field for hydrogen fluoride with explicit electronic polarization.

10. Doubly Polarized QM/MM with Machine Learning Chaperone Polarizability.