Journal ArticleDOI
On the out‐of‐plane deformation of aromatic rings, and its representation by molecular mechanics
TLDR
In this paper, it was found that the previous MM2 (or MMP2) description of out-of-plane deformation of aromatic rings sometimes yields distortions which are much too large.Abstract:
It has been found that the previous MM2 (or MMP2) description of out‐of‐plane deformation of aromatic rings sometimes yields distortions which are much too large. As a result, rotational barriers involving distortions of such rings may be calculated to have values which are too low. Examples are collected and discussed. An alternative formulation, which appears to significantly reduce the calculational error, is presented.read more
Citations
More filters
Journal ArticleDOI
Validation of the general purpose Tripos 5.2 force field
TL;DR: In this paper, a molecular mechanics force field implemented in the Sybyl program is described along with a statistical evaluation of its efficiency on a variety of compounds by analysis of internal coordinates and thermodynamic barriers.
Journal ArticleDOI
Tinker 8: Software Tools for Molecular Design.
Joshua A. Rackers,Zhi Wang,Chao Lu,Marie L. Laury,Louis Lagardère,Michael J. Schnieders,Jean-Philip Piquemal,Pengyu Ren,Jay W. Ponder +8 more
TL;DR: The Tinker software, currently released as version 8, is a modular molecular mechanics and dynamics package written primarily in a standard, easily portable dialect of Fortran 95 with OpenMP extensions, which supports a wide variety of force fields.
Journal ArticleDOI
Molecular mechanics (MM3) calculations on conjugated hydrocarbons
TL;DR: In this paper, the MM3 molecular mechanics program has been extended to conjugated systems and a VESCF method is applied to the pi-system to calculate bond orders, from which various stretching and torsional parameters are obtained.
Journal ArticleDOI
NMR and molecular modeling study of the conformations of taxol and of its side chain methylester in aqueous and non-aqueous solution.
Howard J. Williams,A. Ian Scott,Reiner Dieden,Charles S. Swindell,Lisa E. Chirlian,Michelle Francl,Julia M. Heerding,Nancy E. Krauss +7 more
TL;DR: The conformations of the antimitotic agent taxol and its side chain methyl ester have been studied by NMR-spectroscopy and molecular modeling in hydrophobic (CDCl3) and hydrophilic (water, d6-DMSO) solvents as mentioned in this paper.
References
More filters
Journal ArticleDOI
Conformational analysis. XC. Calculation of the structures of hydrocarbons containing delocalized electronic systems by the molecular mechanics method
Journal ArticleDOI
The MMP2 calculational method
TL;DR: The molecular mechanics (MMP2) program and procedures for the treatment of conjugated hydrocarbons, and some of the results which they can achieve are described in this article.
Journal ArticleDOI
Determination of the torsional potential function of 1,3‐butadiene
TL;DR: In this paper, a series of 10 lines in the Raman spectrum of 1,3-butadiene have been observed and assigned as torsional overtones, leading to a potential of the form V (φ) = J4i=1(Vi/2) (1 − cosiφ).
Journal ArticleDOI
The nature of bonds between carbon atoms how they vary with environment
O. Bastiansen,M. Trætteberg +1 more
Journal ArticleDOI
Raman spectra and barriers to internal rotation: biphenyl and nitrobenzene
L.A. Carreira,T.G. Towns +1 more
TL;DR: In this article, the potential function governing internal rotation of bipbenyl and nitrobenzene has been determined by Raman spectroscopy, and the calculated barriers to internal rotation are compared with those determined previously for structurally similar molecules.