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Web Services for Molecular Docking Simulations
2019Docking process is one of the most significant activities for the analysis of protein-protein or protein-ligand complexes. These tools have become of unique importance when allocated in web services, collaborating scientifically with several areas of knowledge in an interdisciplinary way.
Nelson J F, da Silveira +3 more
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Automated docking of substrates to proteins by simulated annealing
Proteins: Structure, Function, and Bioinformatics, 1990AbstractThe Metropolis technique of conformation searching is combined with rapid energy evaluation using molecular affinity potentials to give an efficient procedure for docking substrates to macromolecules of known structure. The procedure works well on a number of crystallographic test systems, functionally reproducing the observed binding modes of ...
D S, Goodsell, A J, Olson
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The translation and docking simulator
SIMULATION, 1970This article describes the Translation and Docking Sim ulator (TDS) used to support the Gemini as well as the Apollo space flight programs. The simulator was origi nally conceived, designed, built, and operated as a Gem ini simulator. The six-degrees-of-freedom relative mo tion of the crew station was simulated with an actual out-the-window view of ...
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Space Docking Simulation Simulator Overview
Recent Patents on EngineeringBackground: Docking mechanism ground simulation test technology has been a significant issue in the aerospace industry. Docking mechanisms must pass various conventional evaluation tests as a class of electromechanical space products and other space products.
Yuan Zhang, Yibing Wang
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Integrating Molecular Docking and Molecular Dynamics Simulations
2019Computational methods, applied at the early stages of the drug design process, use current technology to provide valuable insights into the understanding of chemical systems in a virtual manner, complementing experimental analysis. Molecular docking is an in silico method employed to foresee binding modes of small compounds or macromolecules in contact
Lucianna H S, Santos +2 more
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Differential Evolution for Docking Simulations
Early stages of drug discovery rely on docking programs to carry out computational screens to find novel potential binders for a protein target. Protein-ligand docking programs consist basically of a search algorithm and a scoring function. This chapter focuses on the search algorithm used in docking simulations. It explains how to use the differentialAmauri Duarte, da Silva +3 more
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Hybrid Realtime Simulation of the Space Docking Process
16th International Conference on Artificial Reality and Telexistence--Workshops (ICAT'06), 2006In order to test the space docking mechanism on the ground, the docking process of two spacecrafts must be simulated. The hybrid simulation (hardware-in-loop simulation) is a preferred method for its great applicability to different spacecrafts. Therefore, a space docking hybrid simulation (SDHS) prototype system is established.
Hao Yan +3 more
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Protein‐protein recognition analyzed by docking simulation
Proteins: Structure, Function, and Bioinformatics, 1991AbstractAntibody–lysozyme and protease–inhibitor complexes are reconstituted by docking lysozyme as a rigid body onto the combining site of the antibodies and the inhibitors onto the active site of the proteases. Simplified protein models with one sphere per residue are subjected to simulated annealing using a crude energy function where the attractive
J, Cherfils, S, Duquerroy, J, Janin
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R68-34 Hybrid Apollo Docking Simulation
IEEE Transactions on Computers, 1968This is a somewhat discursive but informative article on the hybrid Apollo docking simulation. The authors do not identify their objective in writing the paper until the very last sentence of the concluding section, where they state: "It is hoped that some part of the description of the problems, solutions, and experiences will be useful to others who ...
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Ligand Docking Simulations by Generalized-Ensemble Algorithms
2013In protein chemistry and structural biology, conventional simulations in physical statistical mechanical ensembles, such as the canonical ensemble with fixed temperature and isobaric-isothermal ensemble with fixed temperature and pressure, face a great difficulty.
Yuko, Okamoto +2 more
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