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. Author manuscript; available in PMC: 2010 May 13.
Published in final edited form as: J Comput Chem. 2007 Jan 30;28(2):495–507. doi: 10.1002/jcc.20474

Table 9.

Geometry fitting results for thio substituted ribose phosphorane parameterization

Bond (Å) DFT CHARMM*
P-SR/S 2.10 2.10 (0.00)
Angle (°) DFT CHARMM*
OR-P-SS 125.4 125.3 (0.1)
SR-P-SS 125.3 125.3 (0.0)
O3-P-SR/S 113.4 113.5 (0.1)
O2-P-SR/S 91.4 91.4 (0.0)
O5-P-SR/S 97.3 97.3 (0.0)
ribose MePA-(oo/os)2− + H2O →
ribose MePA-(oo/os)2−:H2O (kcal/mol)		 6.6 7.9 (1.3)
ribose MePA-(oo/ss)2− + H2O →
ribose MePA-(oo/ss)2−:H2O (kcal/mol)		 6.4 7.7 (1.3)

Training set average geometries and energies for geometry fitting and L-J fitting of dianionic ribose methyl phosphorane.