mm3 force field
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scholarly journals Anharmonic Molecular Mechanics: Ab Initio Based Morse Parametrizations for the Popular MM3 Force Field

2019 ◽  
Vol 123 (13) ◽  
pp. 2991-2999 ◽  
Author(s):  
R. J. Shannon ◽  
B. Hornung ◽  
D. P. Tew ◽  
D. R. Glowacki
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Molecular Mechanics ◽  
Mm3 Force Field

scholarly journals Nature of Noncovalent Interactions in Catenane Supramolecular Complexes: Calibrating the MM3 Force Field with ab Initio, DFT, and SAPT Methods

2013 ◽  
Vol 117 (33) ◽  
pp. 7918-7927 ◽  
Author(s):  
Tomekia M. Simeon ◽  
Mark A. Ratner ◽  
George C. Schatz
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Noncovalent Interactions ◽  
Supramolecular Complexes ◽  
Mm3 Force Field ◽  
Ab Initio Dft

ChemInform Abstract: Simulation of Conformational Dynamics with the MM3 Force Field: The Pseudorotation of Cyclopentane.

ChemInform ◽  
2010 ◽  
Vol 24 (35) ◽  
pp. no-no
Author(s):  
W. CUI ◽  
F. LI ◽  
N. L. ALLINGER
Keyword(s):  
Force Field ◽  
Conformational Dynamics ◽  
Mm3 Force Field

Platinum(II) and Phosphorus MM3 Force Field Parametrization for Chromophore Absorption Spectra at Room Temperature

2010 ◽  
Vol 114 (14) ◽  
pp. 4981-4987 ◽  
Author(s):  
Jonas Sjöqvist ◽  
Mathieu Linares ◽  
Patrick Norman
Keyword(s):  
Force Field ◽  
Absorption Spectra ◽  
Room Temperature ◽  
Mm3 Force Field ◽  
Force Field Parametrization

MM3 force field prediction of the enantioselective preference in the asymmetric synthesis of a chiral 2-cyclohexen-1-ol using a chiral lithium amide reagent

Tetrahedron ◽  
2008 ◽  
Vol 64 (3) ◽  
pp. 575-581 ◽  
Author(s):  
Hayato Hoshino ◽  
Masatoshi Asami ◽  
Kazuhisa Sakakibara ◽  
Jenn-Huei Lii ◽  
Norman L. Allinger
Keyword(s):  
Force Field ◽  
Asymmetric Synthesis ◽  
Lithium Amide ◽  
Mm3 Force Field

Ab initio parametrized MM3 force field for the metal-organic framework MOF-5

2007 ◽  
Vol 28 (7) ◽  
pp. 1169-1176 ◽  
Author(s):  
Maxim Tafipolsky ◽  
Saeed Amirjalayer ◽  
Rochus Schmid
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Metal Organic Framework ◽  
Metal Organic ◽  
Mm3 Force Field ◽  
Organic Framework

An ab initio study of the electrostatics of protonated amines: application to the molecular mechanics (MM3) force field

2003 ◽  
Vol 623 (1-3) ◽  
pp. 145-158 ◽  
Author(s):  
Jennifer B Sorensen ◽  
Anita H Lewin ◽  
J Phillip Bowen
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Molecular Mechanics ◽  
Ab Initio Study ◽  
Protonated Amines ◽  
Mm3 Force Field

POTENTIAL ENERGY SURFACES OF α-(1→3)-LINKED DISACCHARIDES CALCULATED WITH THE MM3 FORCE-FIELD

2002 ◽  
Vol 21 (5) ◽  
pp. 355-371 ◽  
Author(s):  
Carlos A. Stortz ◽  
Alberto S. Cerezo
Keyword(s):  
Potential Energy ◽  
Force Field ◽  
Potential Energy Surfaces ◽  
Mm3 Force Field ◽  
Energy Surfaces

scholarly journals FFGenerAtor 2.0– an automated tool for the generation of MM3 force field parameters

2001 ◽  
Vol 7 (10) ◽  
pp. 374-377 ◽  
Author(s):  
Thomas Strassner ◽  
Markus Busold ◽  
Helmuth Radrich
Keyword(s):  
Force Field ◽  
Mm3 Force Field ◽  
Force Field Parameters ◽  
Automated Tool
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