Molecular conformations of methotrexate

Tosi, Camillo; Fusco, Roberto; Caccianotti, Luciano

doi:10.1016/0166-1280(89)80016-8

Cited by 2 publications

(3 citation statements)

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“…Our structure is clearly different from the DrugBank 3D structure 56,57 as well as from other reported structures. [58][59][60] This is understandable, because we have optimized an isolated molecule and not the crystal structure of methotrexate tetrahydrate. We have found an equilibrium structure with two intramolecular hydrogen bonds (cf.…”

Section: Prednisone and Methotrexatementioning

confidence: 99%

“…In a comprehensive study of the molecular conformations of methotrexate by force field techniques, 1,250 minima were found within 10 kcal/mol above the respective global minimum. 60 Note that the lowest-energy minimum in Kollman's force field is rather different from our structure, with only one intramolecular hydrogen bond. 60 Tables 14 and 15 list the relevant Hartree-Fock, MP2, and MP2-F12 energies.…”

Section: Prednisone and Methotrexatementioning

confidence: 99%

“…60 Note that the lowest-energy minimum in Kollman's force field is rather different from our structure, with only one intramolecular hydrogen bond. 60 Tables 14 and 15 list the relevant Hartree-Fock, MP2, and MP2-F12 energies. We estimate the basis set limit for the secondorder energy at E (2) = −6.755(9) E h , of which already about 99% is obtained at the MP2-F12/B-sp/cc-pVDZ-F12 level.…”

Section: Prednisone and Methotrexatementioning

confidence: 99%

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The MP2‐F12 method in the TURBOMOLE program package

et al. 2011

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Abstract:A detailed description of the explicitly correlated second-order Møller-Plesset perturbation theory (MP2-F12) method, as implemented in the Turbomole program package, is presented. The Turbomole implementation makes use of density fitting, which greatly reduces the prefactor for integral evaluation. Methods are available for the treatment of ground states of open-and closed-shell species, using unrestricted as well as restricted (open-shell) Hartree-Fock reference determinants. Various methodological choices and approximations are discussed. The performance of the Turbomole implementation is illustrated by example calculations of the molecules leflunomide, prednisone, methotrexate, ethylenedioxytetrafulvalene, and a cluster model for the adsorption of methanol on the zeolite H-ZSM-5. Various basis sets are used, including the correlation-consistent basis sets specially optimized for explicitly correlated calculations (cc-pVXZ-F12).

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