Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 3, Issue 1, Pages 80-85Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ct6002737
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Funding
- Engineering and Physical Sciences Research Council [EP/C013328/1] Funding Source: researchfish
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New scaling parameters are presented for use in the spin-component scaled (SCS) variant of density fitted local second-order Moller-Plesset perturbation theory (DF-LMP2) that have been optimized for use in evaluating the interaction energy between nucleic acid base pairs. The optimal set of parameters completely neglects the contribution from antiparallel-spin electron pairs to the MP2 energy while scaling the parallel contribution by 1.76. These spin-component scaled for nucleobases (SCSN) parameters are obtained by minimizing, with respect to SCS parameters, the rms interaction energy error relative to the best available literature values, over a set of ten stacked nucleic acid base pairs. The applicability of this scaling to a wide variety of noncovalent interactions is verified through evaluation of a larger set of model complexes, including those dominated by dispersion and electrostatics.
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