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...

In this work we use transition network analysis for the first time to investigate ligand migration in truncated hemoglobin (trHbN) and obtain kinetic information about the docking-site dynamics in the protein. A comparison with explicit water molecular dynamics simulations (100 ns in total) shows that the rate constants derived from the network analysis are realistic. The transition network ana...

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...

Protein-protein interfaces are considered difficult targets for small-molecule protein-protein interaction modulators (PPIMs ). Here, we present for the first time a computational strategy that simultaneously considers aspects of energetics and plasticity in the context of PPIM binding to a protein interface. The strategy aims at identifying the determinants of small-molecule binding, hot spots...

There are questions concerning the functions of artemin, an abundant stress protein found in Artemiaduring embryo development. It has been reported that artemin binds RNA at high temperatures in vitro, suggesting an RNA protective role. In this study, we investigated the possibility of the presence of RNA-bindingsites and their structural properties in artemin, using docking energy ...

Objective(s): Hybridization of bioactive natural and synthetic compounds is one of the most promising novel approaches for the design of hit and lead compounds with new molecular structures. In this investigation, a series of novel hybrid structures bearing quinazolinone, benzofuran and imidazolium moieties were designed and synthesized. Materials and Methods:Novel hybrid compounds were prepare...

The Topoisomerase I enzyme has become an attractive target for the treatment of cancer. In this paper molecular dynamics, 2D and 3D QSAR and molecular docking studies were performed on 90 naphthoquinone derivatives as Topoisomerase I inhibitors by using the human Topo I-DNA cleavable complex. This model has the drug intercalated with its planar pharmacophore between +1 and -1 bp flanking cleava...