A comparative study of two molecular mechanics models based on harmonic potentials

Junhua Zhao; Lifeng Wang; Jin-Wu Jiang; Zhengzhong Wang; Wanlin Guo; Timon Rabczuk

doi:10.1063/1.4791579

A comparative study of two molecular mechanics models based on harmonic potentials

Journal of Applied Physics ◽

10.1063/1.4791579 ◽

2013 ◽

Vol 113 (6) ◽

pp. 063509 ◽

Cited By ~ 22

Author(s):

Junhua Zhao ◽

Lifeng Wang ◽

Jin-Wu Jiang ◽

Zhengzhong Wang ◽

Wanlin Guo ◽

...

Keyword(s):

Comparative Study ◽

Molecular Mechanics

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Comparative study of the molecular structure of stilbene using molecular mechanics, Hartree–Fock and density functional theories

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(01)00496-1 ◽

2001 ◽

Vol 549 (1-2) ◽

pp. 63-67 ◽

Cited By ~ 13

Author(s):

L. Claes ◽

S. Kwasniewski ◽

M.S. Deleuze ◽

J.-P. François

Keyword(s):

Molecular Structure ◽

Comparative Study ◽

Molecular Mechanics ◽

Density Functional ◽

Hartree Fock

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A comparative study of complexation of enalapril with α-, β- and γ-cyclodextrins in aqueous medium: structure elucidation of inclusion complexes using NMR spectroscopic and molecular mechanics methods

Journal of Inclusion Phenomena and Macrocyclic Chemistry ◽

10.1007/s10847-011-0005-8 ◽

2011 ◽

Vol 72 (3-4) ◽

pp. 413-421 ◽

Cited By ~ 4

Author(s):

Shania Khan ◽

Kehkeshan Fatma ◽

Syed Mashhood Ali

Keyword(s):

Comparative Study ◽

Aqueous Medium ◽

Molecular Mechanics ◽

Inclusion Complexes ◽

Structure Elucidation

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A comparative study of density functional calculations with experimental molecular mechanics and analysis of complexation between the sodium ion and lariat crown ethers

Journal of Molecular Structure ◽

10.1016/j.molstruc.2007.11.030 ◽

2008 ◽

Vol 888 (1-3) ◽

pp. 33-47 ◽

Cited By ~ 2

Author(s):

Chia-Ching Su

Keyword(s):

Comparative Study ◽

Molecular Mechanics ◽

Crown Ethers ◽

Density Functional Calculations ◽

Density Functional ◽

Sodium Ion

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MNDO/AM1/PM3 quantum mechanical semiempirical and molecular mechanics barriers to internal rotation: a comparative study

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(94)03992-t ◽

1995 ◽

Vol 335 (1-3) ◽

pp. 129-139 ◽

Cited By ~ 20

Author(s):

Hélio F. Dos Santos ◽

Wagner B. De Almeida

Keyword(s):

Comparative Study ◽

Molecular Mechanics ◽

Internal Rotation ◽

Quantum Mechanical ◽

Barriers To Internal Rotation

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Comparative Study on Reactions and Self-Directed Growth Mechanisms of Styrene Molecules on H−Terminated Si(111) and Si(100): Combining Quantum Chemistry and Molecular Mechanics Simulations

Langmuir ◽

10.1021/la052093+ ◽

2006 ◽

Vol 22 (7) ◽

pp. 3040-3048 ◽

Cited By ~ 23

Author(s):

Yong Pei ◽

Jing Ma

Keyword(s):

Quantum Chemistry ◽

Comparative Study ◽

Molecular Mechanics ◽

Growth Mechanisms ◽

Directed Growth

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A comparative study of chromone and 4-oxopyrimidine derivatives possessing antiallergic activity by methods of molecular mechanics and molecular orbitals

Pharmaceutical Chemistry Journal ◽

10.1007/bf02218770 ◽

1996 ◽

Vol 30 (4) ◽

pp. 241-244

Author(s):

E. T. Oganesyan ◽

A. V. Pogrebnyak ◽

L. S. Sarkisov ◽

A. V. Ivchenko ◽

I. P. Kodonidi ◽

...

Keyword(s):

Comparative Study ◽

Molecular Mechanics ◽

Molecular Orbitals ◽

Antiallergic Activity

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Location of Cholesterol in DMPC Membranes. A Comparative Study by Neutron Diffraction and Molecular Mechanics Simulation†

Langmuir ◽

10.1021/la001382p ◽

2001 ◽

Vol 17 (6) ◽

pp. 2019-2030 ◽

Cited By ~ 89

Author(s):

Alain Léonard ◽

Céline Escrive ◽

Michel Laguerre ◽

Eva Pebay-Peyroula ◽

Willfrid Néri ◽

...

Keyword(s):

Neutron Diffraction ◽

Comparative Study ◽

Molecular Mechanics

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Comparative Study of Molecular Mechanics and Theoretical Conformational Analysis of a New 16-Crown-5 Ether via X-ray Crystallography and NMR Spectroscopy

The Journal of Physical Chemistry A ◽

10.1021/jp030030z ◽

2003 ◽

Vol 107 (22) ◽

pp. 4563-4567 ◽

Cited By ~ 17

Author(s):

Chia-Ching Su ◽

Li-Hwa Lu ◽

Lilian Kao Liu

Keyword(s):

Nmr Spectroscopy ◽

Comparative Study ◽

Conformational Analysis ◽

Molecular Mechanics ◽

Theoretical Conformational Analysis ◽

X Ray ◽

X Ray Crystallography

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Behavior of Benzene in Na-X and Na-Y Zeolites: Comparative Study by2H NMR and Molecular Mechanics

The Journal of Physical Chemistry ◽

10.1021/jp953260p ◽

1996 ◽

Vol 100 (14) ◽

pp. 5923-5930 ◽

Cited By ~ 71

Author(s):

Scott M. Auerbach ◽

Lucy M. Bull ◽

Neil J. Henson ◽

Horia I. Metiu ◽

Anthony K. Cheetham

Keyword(s):

Comparative Study ◽

Molecular Mechanics ◽

Y Zeolites

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Mass spectrometry of some arylidene thioxobenzyl or thioxobiphenyloxoethyl thiazolidinone compounds

Spectroscopy An International Journal ◽

10.1155/2004/175870 ◽

2004 ◽

Vol 18 (4) ◽

pp. 613-619 ◽

Cited By ~ 5

Author(s):

V. L. M. Guarda ◽

C. Bosso ◽

S. L. Galdino ◽

J. F. C. Albuquerque ◽

M. C. A. Lima ◽

...

Keyword(s):

Mass Spectrometry ◽

Comparative Study ◽

Molecular Mechanics ◽

Electron Impact ◽

Theoretical Calculations ◽

Mass Spectrometry Data ◽

Electron Impact Mass Spectrometry ◽

Electron Impact Mass ◽

Impact Mass

This paper reports the results of a comparative study of the electron impact mass spectrometry data for a series of previously synthetized 5-arylidene-3-(4-chloro-benzyl)-4-thioxo-thiazolidin-2-one, and 5-arylidene-3-(2-biphenyl-4-yl-2-oxo-ethyl)-4-thioxo-thiazolidin-2-one derivatives. Theoretical calculations of molecular mechanics, MOPAC‒AM1, were used to explain the fragmentations observed.

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