Journal ArticleDOI
Molecular mechanics (MM3) studies of carboxylic acids and esters
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In this paper, force field calculations using MM3 have been extended to include carboxylic acids and esters, and a good portion of them were rejected as inaccurate, and the remainder were fit.Abstract:
Force field calculations using MM3 have been extended to include carboxylic acids and esters. Accurate structures for several small molecules were well reproduced, and vibrational spectra moderately so. Available thermochemical data were examined. A good portion of them were rejected as inaccurate, and the remainder were fitread more
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Journal ArticleDOI
Merck molecular force field. IV. conformational energies and geometries for MMFF94
TL;DR: In this article, the authors describe the parameterization and performance of MMFF94 for conformational energies, rotational barriers, and equilibrium torsion angles from high-quality computational data.
Journal ArticleDOI
Merck Molecular Force Field. III. Molecular Geometries and Vibrational Frequencies for MMFF94
TL;DR: In this article, the authors describe the parameterization and performance of MMFF94 for molecular geometries and deformations and demonstrate that its derivation from such data simultaneously confers the ability to reproduce experiment.
Journal ArticleDOI
In pursuit of the ab initio limit for conformational energy prototypes
TL;DR: The convergence of ab initio predictions to the one-and n-particle limits has been systematically explored for several conformational energy prototypes as mentioned in this paper, including the inversion barriers of ammonia, water, and isocyanic acid, the torsional barrier of ethane, and the E/Z rotamer separation of formic acid.
Journal ArticleDOI
Conformational and configurational features of acidic polysaccharides and their interactions with calcium ions: a molecular modeling investigation
TL;DR: The goal of this study was to characterize the similarities and differences in conformational and configurational behavior as well as in calcium binding in order to progress in the understanding of the physicochemical properties of the parent polysaccharides of industrial interest, namely pectin, alginate and glucuronan.
Journal ArticleDOI
Ground State and Transition State Contributions to the Rates of Intramolecular and Enzymatic Reactions
TL;DR: Menger et al. as discussed by the authors introduced the term near attack conformation (NAC) to define the required conformation for juxtaposed reactants to enter a transition state (TS).
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