The application of photoemission, molecular orbital calculations, and molecular mechanics to the silver–poly(p‐phenylene sulfide) interface

1991 ◽  
Vol 95 (6) ◽  
pp. 4641-4649 ◽  
Author(s):  
L. J. Gerenser ◽  
K. E. Goppert‐Berarducci ◽  
R. C. Baetzold ◽  
J. M. Pochan
Keyword(s):  
Molecular Mechanics ◽  
Molecular Orbital ◽  
Molecular Orbital Calculations ◽  
Phenylene Sulfide

Molecular mechanics and all-electron fragment molecular orbital calculations on mutated polyglutamine peptides

2010 ◽  
Vol 944 (1-3) ◽  
pp. 12-20 ◽  
Author(s):  
Bryan M.B. Van Schouwen ◽  
Miki Nakano ◽  
Hirofumi Watanabe ◽  
Shigenori Tanaka ◽  
Heather L. Gordon ◽  
...  
Keyword(s):  
Molecular Mechanics ◽  
Molecular Orbital ◽  
Molecular Orbital Calculations ◽  
Fragment Molecular Orbital

A/C-Ring Colchicine Analogues: a Comparison of Molecular Conformations of the Minimized and Crystal Structures

1997 ◽  
Vol 50 (2) ◽  
pp. 115
Author(s):  
Kiah H. Ang ◽  
Richard J. Greenwood ◽  
Maureen F. Mackay ◽  
Margaret G. Wong
Keyword(s):  
Solid State ◽  
Molecular Mechanics ◽  
Crystal Structures ◽  
Molecular Orbital ◽  
Low Energy ◽  
Molecular Orbital Calculations ◽  
Tubulin Polymerization ◽  
Ring Systems ◽  
Molecular Conformations ◽  
Low Energy Conformations

Molecular mechanics and molecular orbital calculations have been used to determine the low-energy conformations of six biaryl analogues of colchicine lacking the seven-membered B-ring. A comparison of the conformations resulting from the different minimizations has been made, and these conformations were also compared with those found in the solid state for the respective biaryl analogues and the A/C-ring systems of colchicine and isocolchicine. The barriers to rotation about the A/C-linkage of the analogues were estimated from rotational plots. The MM+ calculations were not satisfactory for estimating the barriers, whilst the MMX, MAXIMIN2 and AM1 values, although agreeing on average only to within 16 kJ mol-1 , exhibited the expected trend in magnitude. This trend, however, did not correlate with the inhibition of tubulin polymerization to microtubules.

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