Coupled optimization in protein docking · Contents. RECOMB '99: Proceedings of the third annual international conference on Computational molecular biology.
Hybrid methods create improved algorithms from existing ones by mixing techniques in a way that maximizes advantages and minimizes disadvantages. Here, we ...
Oct 27, 2021 · We propose a computational workflow to design novel drug-like molecules by combining the global optimization of molecular properties and protein-ligand docking ...
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A critical application of docking in modeling for lead optimization requires accurate pose prediction for novel ligands, ranging from simple synthetic analogs ...
We describe here a new multi-scale protein–protein docking methodology, LightDock, capable of accommodating conformational flexibility and a variety of scoring ...
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Protein-protein docking can be formulated as an optimization problem where the system tries to minimize the energy function.
This chapter presents a docking problem between a receptor and a ligand in the framework of combinatorial optimization and is an effort to formalize the problem ...
Feb 12, 2021 · We describe a new approach in which small molecule force field parameters are jointly optimized guided by the rich source of information contained within ...
The method employs a low-resolution, rigid-body, Monte Carlo search followed by simultaneous optimization of backbone displacement and side-chain conformations.
The underestimation of data points by a convex quadratic function is a useful tool for approximating the location of the global minima of potential energy ...