Alkane Global Minima

Coming soon: explore alkane conformation space using your own web-browser

June 1998:
Wayne Guida and Istvan Kolossvary from Novartis have found these conformations of C₃₉H₈₀ which have lower energies (54.716 kJ/mol) than the conformation previously reported, provided that MacroModel is set to use infinite cut-offs for non-bonded interactions. The previous lowest known energy for C₃₉H₈₀ was 54.744 kJ/mol, using infinite non-bonded cut-offs, and 58.98 kJ/mol for the same structure using the MacroModel default cut-offs.

Energy: 54.716 kJ/mol, using infinite non-bonded cut-offs (Coloured by energy, using mmcol)

Energy: 53.313 kJ/mol, using infinite non-bonded cut-offs (Coloured by energy, using mmcol)

Both of these structures were found using the low-mode search method (Kolossvary, I. and Guida W. C. (1996) JACS 118, 5011-5019)

A new minimum for C₂₀₀H₄₀₂ has been found by Chuan-Tze Teo (Cambridge University, Department of Chemistry). The energy is -111.346 kJ/mol.