Study of the geometrical and electronic characteristics of tri-n-butyl phosphate by the methods of molecular mechanics and quantum chemistry

1991 ◽  
Vol 32 (1) ◽  
pp. 130-133 ◽  
Author(s):  
A. A. Varnek ◽  
A. N. Kuznetsov ◽  
O. M. Petrukhin ◽  
R. P. Ozerov
Keyword(s):  
Quantum Chemistry ◽  
Molecular Mechanics

Development of an Accurate and Robust Polarizable Molecular Mechanics Force Field from ab Initio Quantum Chemistry

2004 ◽  
Vol 108 (4) ◽  
pp. 621-627 ◽  
Author(s):  
George A. Kaminski ◽  
Harry A. Stern ◽  
B. J. Berne ◽  
Richard A. Friesner
Keyword(s):  
Quantum Chemistry ◽  
Force Field ◽  
Ab Initio ◽  
Molecular Mechanics

Stacked and H-Bonded Cytosine Dimers. Analysis of the Intermolecular Interaction Energies by Parallel Quantum Chemistry and Polarizable Molecular Mechanics.

2015 ◽  
Vol 119 (30) ◽  
pp. 9477-9495 ◽  
Author(s):  
Nohad Gresh ◽  
Judit E. Sponer ◽  
Mike Devereux ◽  
Konstantinos Gkionis ◽  
Benoit de Courcy ◽  
...  
Keyword(s):  
Quantum Chemistry ◽  
Molecular Mechanics ◽  
Intermolecular Interaction ◽  
Interaction Energies

Quantum chemistry and molecular mechanics studies of the lamella structure of hydrotalcite with Mg/Al ratio of 3

2008 ◽  
Vol 69 (5-6) ◽  
pp. 1066-1069 ◽  
Author(s):  
Min Pu ◽  
Yu-Li Wang ◽  
Ling-Yan Liu ◽  
Ya-Hui Liu ◽  
Jing He ◽  
...  
Keyword(s):  
Quantum Chemistry ◽  
Molecular Mechanics ◽  
Lamella Structure

scholarly journals FragBuilder: An efficient Python library to setup quantum chemistry calculations on peptides models

2013 ◽  
Author(s):  
Anders Steen Christensen ◽  
Thomas Hamelryck ◽  
Jan H Jensen
Keyword(s):  
Quantum Chemistry ◽  
Force Field ◽  
Molecular Mechanics ◽  
Side Chain ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Model Peptide ◽  
Quantum Chemistry Calculations ◽  
Set Up ◽  
Model Structures

We present a powerful Python library to quickly and efficiently generate realistic peptide model structures. The library makes it possible to quickly set up quantum mechanical calculations on model peptide structures. It is possible to manually specify a specific conformation of the peptide. Additionally the library also offers sampling of backbone conformations and side chain rotamer conformations from continuous distributions. The generated peptides can then be geometry optimized by the MMFF94 molecular mechanics force field via convenient functions inside the library. Finally, it is possible to output the resulting structures directly to files in XYZ and PDB formats, or optionally directly as input files for a quantum chemistry program. FragBuilder is freely available at https://github.com/jensengroup/fragbuilder/ under the terms of the BSD open source license.

scholarly journals FragBuilder: An efficient Python library to setup quantum chemistry calculations on peptides models

2013 ◽  
Author(s):  
Anders Steen Christensen ◽  
Jan H Jensen ◽  
Thomas Hamelryck
Keyword(s):  
Quantum Chemistry ◽  
Force Field ◽  
Molecular Mechanics ◽  
Side Chain ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Model Peptide ◽  
Quantum Chemistry Calculations ◽  
Set Up ◽  
Model Structures

We present a powerful Python library to quickly and efficiently generate realistic peptide model structures. The library makes it possible to quickly set up quantum mechanical calculations on model peptide structures. It is possible to manually specify a specific conformation of the peptide. Additionally the library also offers sampling of backbone conformations and side chain rotamer conformations from continuous distributions. The generated peptides can then be geometry optimized by the MMFF94 molecular mechanics force field via convenient functions inside the library. Finally, it is possible to output the resulting structures directly to files in XYZ and PDB formats, or optionally directly as input files for a quantum chemistry program. FragBuilder is freely available at https://github.com/jensengroup/fragbuilder/ under the terms of the BSD open source license.

scholarly journals CUBANE HEAT OF FORMATION: CALCULATION METHODS

2020 ◽  
pp. 18-24
Author(s):  
E. A. Zauer ◽  
A. B. Ershov
Keyword(s):  
Comparative Analysis ◽  
Quantum Chemistry ◽  
Molecular Mechanics ◽  
Formation Enthalpy ◽  
Heat Of Formation ◽  
Heats Of Formation ◽  
Enthalpies Of Formation ◽  
Am1 Method ◽  
Calculation Methods

A comparative analysis of the enthalpies of formation of a cubane calculated by the methods of molecular mechanics and quantum chemistry is carried out. A correlation between the experimental and calculated AM1-method values of the heats of formation of frame hydrocarbons was established, which allowed us to correct the results of calculating the heat of formation of the cubane and reduce the discrepancy with the experimental value of its formation enthalpy to 10.7 kJ / mol.

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