The purpose of this study is to investigate the interaction of Etofylline as an established drug for asthma remedy, with the major transport protein in human blood circulation, the human serum albumin (HSA). In this respect, the fluorescence and circular dichroism (CD) spectroscopy techniques, along with the molecular docking and molecular dynamics simulation methods were employed. Analysis of ...

in this paper we address the vrpcd, in which a set of homogeneous vehicles are used to transport products from the suppliers to customers via a cross-dock. the products can be consolidated at the cross-dock but cannot be stored for very long as the cross-dock does not have long-term inventory-holding capabilities. the objective of the vrpcd is to minimize the total traveled distance while respe...

Computational docking of ligands to protein structures is a key step in identifying potential drug candidates. The docking problem has been formulated into a ligand-protein binding energy optimization problem. Dozens of programs have been developed for molecular docking [1-9]. In any docking scheme, two requirements must be balanced: to get better precision with lower binding energy and to mini...

Abstract: This paper investigates the optimal rendezvous with power-limited propulsion systems and collision avoidance. A 26-state dynamic model is established including both translational and rotational dynamics. This model is effective for describing autonomous rendezvous with both a three-axis attitude stabilized target and a tumbling one. Collisions are prevented through setting a safety sp...

This paper presents a computationally fast analytical model to estimate the time taken for protein-ligand docking in biological pathways. The environment inside the cell has been reported to be unstable with a considerable degree of randomness creating a stochastic resonance. To facilitate the understanding of the dynamic behavior of biological systems, we propose an “in silico” stochastic even...

An integrated coupled control strategy for a servicing spacecraft autonomously approaching and docking with a freely tumbling target is studied. To implement capturing successfully, the docking port of the servicing spacecraft should be always pointing to the docking port of target during close rendezvous and docking, which involves proximity maneuvering of coupled position and attitude simulta...

Protein-protein interactions depend on a host of environmental factors. Local pH conditions influence the interactions through the protonation states of the ionizable residues that can change upon binding. In this work, we present a pH-sensitive docking approach, pHDock, that can sample side-chain protonation states of five ionizable residues (Asp, Glu, His, Tyr, Lys) on-the-fly during the dock...

mathematical modeling of supply chain operations has proven to be one of the most complex tasks in the field of operations management and operations research. despite the abundance of several modeling proposals in the literature; for vast majority of them, no effective universal application is conceived. this issue renders the proposed mathematical models inapplicable due largely to the fact th...

hie-124 is a new member of ultra-short acting hypnotics’ drug family. in this research, the synthesis ofanalogues of hie-124 drug in the heterocyclic thiazole ring replaced to thiadiazole, will be presented.thiadiazolodiazepines during a two-step reaction starting from the amino thiadiazole resultedfrom-various derivatives of benzoic acid and thiosemicarbazide were synthesized. in the first ste...