Chemoselective Hydroxyl Group Transformation: An Elusive Target

Urea in Aqueous Solution studied by Quantum Mechanical Charge Field - Molecular Dynamics (QMCF-MD)

This work presents a quantum mechanical charge field - molecular dynamics (QMCF-MD) simulation of urea in dilute aqueous solution. Detailed data on structure and dynamics are provided and compared to previous work of other groups. Radial and angular distributions are employed, as well as hig ... mehr

Identification of Calcium binding sites on calsequestrin 1 and its implications to polymerization

Biophysical studies have shown that each molecule of calsequestrin 1 (CASQ1) can bind about 70-80 Ca2+ ions. However, the nature of Ca2+-binding sites has not yet been fully characterized. In this study, we employed in-silico approaches to identify the Ca2+ binding sites and to understand t ... mehr

Human Cathelicidin Peptide LL37 Binds Telomeric G-Quadruplex

The G-rich strand of human telomeric DNA folds to adopt very stable G-Quadruplex structure. Formation and stabilization of G-Quadruplex inhibit the activity of the enzyme telomerase in cancer cell. In this present study we used four different G-rich sequence of human telomeric DNA, which fo ... mehr