BACKGROUND An important prerequisite for computational structure-based drug design is prediction of the structures of ligand-protein complexes that have not yet been experimentally determined by X-ray crystallography or NMR. For this task, docking of rigid ligands is inadequate because it assumes knowledge of the conformation of the bound ligand. Docking of flexible ligands would be desirable, ...

MOTIVATION Protein-protein interactions are a key in virtually all biological processes. For a detailed understanding of the biological processes, the structure of the protein complex is essential. Given the current experimental techniques for structure determination, the vast majority of all protein complexes will never be solved by experimental techniques. In lack of experimental data, comput...

The nervous system is composed of networks of cells that engage in coordinated circuits to permit neural function. Within these precise neural circuits, communication between individual cells is primarily chemical in nature. Neurotransmitter release via exocytosis of neurotransmitter-filled synaptic vesicles is a fundamental step in this process. Here we overview the biochemical processes that ...

background: tubulin protein being the fundamental unit of microtubules is actively involved in cell division thus making them a potential anti-cancer drug target. in spite of many reported drugs against tubulin, few of them have started developing resistance in human β-tubulin due to amino acid substitutions. methods: in this study we generated three mutants (f270v, a364t and q292e) using model...

INTRODUCTION Ilizarov technique yields satisfactory results in difficult situations. Widely displaced fracture of the patella after failed osteosynthesis is a difficult situation. We are reporting one such case in a 27 years old male treated by modified Ilizarov technique. CASE REPORT A 27-years old male with transverse fracture of the patella was fixed with tension band wiring. He indulged i...

An efficient 'soft docking' algorithm is described to assist the prediction of protein-protein association using three-dimensional structures of molecules. The basic tools are the 'simplified protein' model and the docking algorithm of Wodak and Janin. The side chain flexibility of Arg, Lys, Asp, Glu and Met residues at the protein surface is taken into account. The complex type-dependent filte...

In some environments, mobile robots need to perform tasks in a precise manner. For this reason, we require obtaining good controllers in charge of these control tasks. In this work, we present a real-world application in the domain of multi-objective machine learning, which consists of an Automated Guided Vehicle (AGV), specifically, a fork-lift truck must often perform docking maneuvers to loa...

In this paper, using the technique of docking, we perform verification & validation (V&V) of agent-based simulation models that simulate the life cycle of Anopheles gambiae, the primary vector for malaria transmission. Working with one (out of several) particular version of the core conceptual simulation model, we perform: (1) verification between two separate implementations (Java & C++) built...

The scoring function is one of the most important components in structure-based drug design. Despite considerable success, accurate and rapid prediction of protein-ligand interactions is still a challenge in molecular docking. In this perspective, we have reviewed three basic types of scoring functions (force-field, empirical, and knowledge-based) and the consensus scoring technique that are us...