In this contribution, we elucidate the structural and functional consequence of p53 proteins upon DNA-contact (R273C & R273H) mutations and their molecular mechanisms at the atomic level by molecular dynamics simulations. Further, we also carried out a docking study to observe the p53-DNA binding pattern upon DNA-contact mutations. In this study we clearly observe that, due to DNA-contact mutat...

We present a new control law for the problem of docking a wheeled robot to a target at a certain location with a desired heading. Recent research into insect navigation has inspired a solution which uses only one video camera. The control law is of the “behavioral” type in that all control actions are based on immediate visual information. Docking success under certain conditions is proved math...

This study was aimed to analyze the effect of procyanidin B2 (PC) and tannin acid (TA) on activities cholesterol esterase (CEase) inhibitory mechanisms enzymatic activity. The interaction were investigated by kinetics, multi-spectroscopy methods, thermodynamics analysis, molecular docking, dynamic simulations. PC TA could bind with CEase inhibit activity enzyme in a mixed-competitive...

The use of agent-based simulations (ABS) in social science applications presents validation challenges. In this study, the authors use two theories for the growth of rebellion, one an ABS and the other implemented as a system of ordinary differential equations (ODEs). Epstein’s (2001) theory for the rise of rebellion serves as one conceptual model. The authors implement this theory in NetLogo, ...

Maneuvers performed with tractor-trailers vehicles (N-trailers) belong to the most demanding motion control tasks in the transportation practice. Very frequent maneuvers concern the lining-up process of a vehicle chain, usually as a preliminary stage which prepares the system to subsequent parking/docking maneuvers. The most common lining-up control approach results from utilization of the open...

Jiedu Huoxue Decoction (JHD), a recommended traditional prescription for patients with severe COVID-19, has appeared in the treatment protocols China. Based on bioinformatics and computational chemistry methods, including molecular docking, dynamics (MD) simulation, Molecular Mechanics Generalized Born Surface Area (MM/GBSA) calculation, we aimed to reveal mechanism of JHD treating COVID-19. Th...

COVID-19 is still a global pandemic. The transmission very fast and wide. Its prevalence continues to increase. There no specific antiviral drug for SARS CoV 2 yet. This study aims find lead compounds from derived spices that can work as multitarget CoV-2 antivirals. target of action chosen in this the main protease enzyme non-structural protein 3 (NSP3) macrodomain. Antiviral on both targets a...

objective(s): recently we reported that the soybean 15-lipoxygenase (slo) inhibitory activity of pyrimido[4,5-b][l,4]benzothiazines largely depends on the orientation of sulfur atom of thiazine core towards feiii-oh in the active site pocket of the enzyme with subsequent oxidation of sulfur to sulfoxide. in this paper the results of a comparative study on the slo inhibitory activities of the me...

the mechanical properties including elastic stiffness constants as well as bulk modulus of palladium (pd) nanowire were calculated in the constant temperature and pressure (npt), ensemble by molecular dynamics (md) simulation technique. the quantum sutton-chen (q-sc) many-body potential was used to calculate the cohesive energy as well as forces experience by every atoms. the temperature and pr...