A new database of nucleic acid base trimers has been developed that includes 141 geometries and stabilization energies obtained at the RI-MP2 level of theory with the TZVPP basis set. Compared to previously compiled biologically oriented databases, this new construct includes considerably more complicated structures; the various intermolecular interactions in the trimers are quite heterogeneous...

A formal communication process was established and evaluated for the management of patients with cardiac implantable electronic devices (CIEDs) receiving radiation therapy (RT). Methods to estimate dose to the CIED were evaluated for their appropriateness in the management of these patients. A retrospective, institutional review board (IRB) approved study of 69 patients with CIEDs treated with ...

Nitrogenase is the only enzyme that can convert N2 to NH3. Crystallographic structures have indicated one of sulfide ligands active-site FeMo cluster, S2B, be replaced by an inhibitor, like CO and OH−, it has been suggested may displaced also during normal reaction. We investigated possible proton transfer pathways within cluster conversion N2H2 two molecules NH3, assuming protons enter at S3B,...

Permasalahan sampah yang mendasar adalah masih banyaknya masyarakat membuang tidak pada tempat dan waktunya sehingga beberapa titik lokasi belum di-monitoring diketahui lokasinya. Tujuan penelitian ini merancang membangun sebuah sistem informasi geografis pemetaan Tempat Penampungan Sampah Sementara (TPSS) dengan mencari rute terdekat lokasi-lokasi berada di sekitaran mereka, mengetahui pembuan...

Evoked responses (ER) to stimulation of spermatic nerve were picked up in conscious monkeys from hypothalamic limbic and cerebral cortical regions. The effect of intravenous injection of testosterone propionate (TPss; 0.4 mg/kg) on ER was examined in the same animal. Hormone administration caused inhibition or potentiation of ER in different regions of brain. The duration of hormone effect also...

A Subvolume-based algorithm for Ultrasound REgistration (SURE) has been developed and tested using artificially deformed in vivo ultrasound scans. SURE works in two stages, using MIAMI Fuse[1-2] software to determine a global, affine registration in the first stage before iteratively dividing the volume into subvolumes and computing local rigid registrations in the second stage. Connectivity of...

Recently, Tao and Mo proposed a meta-generalized gradient approximation for the exchange-correlation energy with remarkable accuracy for molecules, solids, and surfaces. To better understand this functional, in this work, we make a comparative study of the TM and TMTPSS functionals, the latter of which is a combination of the TM exchange with the original TPSS correlation functional, on atoms, ...

A simple, empirical, bond-based correction method improves the accuracy of several types of electronic structure calculations in predicting heats of formation. The optimal corrections for common types of bonds are determined by minimizing the deviations from experimental thermochemical data. The method is tested with the 223-species of the G3/99 test set of Curtiss et al. For the subset of 155 ...