Evidences for reaction mechanism of 9DB1 DNA catalyst.

The first reported reaction mechanism of a DNAzyme, i.e. 9DB1, by using molecular dynamics (MD) simulations includes some ambiguities.

Potential effective inhibitory compounds against Prostate Specific Membrane Antigen (PSMA): A molecular docking and molecular dynamics study.

One of the most prevalent cancers in men is prostate cancer and could be managed with immunotoxins or antibody treatment. Because of the substantial rise of the Prostate-Specific Antigen and the Prostate-Specific Membrane Antigen (PSMA), cancer vaccination should be rendered with these antigens. Through pharmacodynamic experiments in a library of natural compounds from ZINC database, the current research sought to identify compounds that could suppress PSMA protein.

Relative Populations of Some Tautomeric Forms of 2'-Deoxyguanosine-5-Fluorouridine Mismatch.

The importance of the 2'-deoxyguanosine-uridine mispair as the most occurring mismatch in transcriptional studies of RNAs from DNAs is multiplied when 5-halo-substituted uridine species cause a serious increase in the probability of its occurrence. Many studies relate this higher probability to the existence of possible tautomeric and ionic forms of its constituent bases. According to these statements, relative populations of mismatches between 5-fluorouridine and both keto and enol forms of 2'-deoxyguanosine are computed by using a conformational search.

Assignment of absolute configuration of 8α-hydroxy-13-hydroperoxylabd-14,17-dien-19,16;23,6α-diolide by computed NMR chemical shifts.

Unassigned configurations of 8α-hydroxy-13-hydroperoxylabd-14,17-dien-19,16;23,6α-diolide, extracted from Iranian salvia, in the C13 and C16 were assigned as S and R, respectively. Extensive ab initio calculations followed by chemical shift predictions were employed in this assignment. Predicted chemical shifts were correlated to experimental ones in order to find the correct configuration, shown here.

Magnetic resonance tensors in uracil: calculation of 13C, 15N, 17O NMR chemical shifts, 17O and 14N electric field gradients and measurement of 13C and 15N chemical shifts.

The experimental (13)C NMR chemical shift components of uracil in the solid state are reported for the first time (to our knowledge), as well as newer data for the (15)N nuclei. These experimental values are supported by extensive calculated data of the (13)C, (15)N and (17)O chemical shielding and (17)O and (14)N electric field gradient (EFG) tensors. In the crystal, uracil forms a number of strong and weak hydrogen bonds, and the effect of these on the (13)C and (15)N chemical shift tensors is studied.