Search results for "computations"

Determination of the lowest-energy oxidation site in nucleotides: 2'-deoxythymidine 5'-monophosphate anion.

2006

High level ab initio computations anticipate nucleobases as the most favorable sites for oxidation in nucleotides. At the CASPT2 level, the lowest ionization channel for the 2'-deoxythymidine 5'-monophosphate anion is related to a pi-orbital of the thymine base. The present findings lead to revision of the recent assignments of the photodetachment photoelectron spectra of mononucleotide anions in the gas phase and support the classical view of the nucleobase being the main actor in the oxidation process of both nucleosides and nucleotides.

On osculation, superosculation and characteristic points. Addenda: Computations

1943

A fast dual boundary element method for 3D anisotropic crack problems

2009

In the present paper a fast solver for dual boundary element analysis of 3D anisotropic crack problems is formulated, implemented and tested. The fast solver is based on the use of hierarchical matrices for the representation of the collocation matrix. The admissible low rank blocks are computed by adaptive cross approximation (ACA). The performance of ACA against the accuracy of the adopted computational scheme for the evaluation of the anisotropic kernels is investigated, focusing on the balance between the kernel representation accuracy and the accuracy required for ACA. The system solution is computed by a preconditioned GMRES and the preconditioner is built exploiting the hierarchical …

Organocatalysts Fold to Generate an Active Site Pocket for the Mannich Reaction

2017

Catalysts containing urea, thiourea and tertiary amine groups fold into a three-dimensional organized structure in solution both in the absence as well as in the presence of substrates or substrate analogues, as indicated by solution NMR and computational studies. These foldamer catalysts promote Mannich reactions with both aliphatic and aromatic imines and malonate esters. Hammett plot and secondary kinetic isotope effects provide evidence for the C-C bond forming event as the turnoverlimiting step of the Mannich reaction. Computational studies suggest two viable pathways for the C-C bond formation step, differing in the activation modes of the malonate and imine substrates. The results sh…

Data from: Extinction and recolonization of maritime Antarctica in the limpet Nacella concinna (Strebel, 1908) during the last glacial cycle: toward …

2013

Quaternary glaciations in Antarctica drastically modified geographical ranges and population sizes of marine benthic invertebrates and thus affected the amount and distribution of intraspecific genetic variation. Here, we present new genetic information in the Antarctic limpet Nacella concinna, a dominant Antarctic benthic species along shallow ice-free rocky ecosystems. We examined the patterns of genetic diversity and structure in this broadcast spawner along maritime Antarctica and from the peri-Antarctic island of South Georgia. Genetic analyses showed that N. concinna represents a single panmictic unit in maritime Antarctic. Low levels of genetic diversity characterized this population…