Meditative
发表于 2025-3-30 10:37:08
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牢骚
发表于 2025-3-30 15:16:55
Molecular Docking Methodologiesthe most favorable ligand–target spatial configuration and an estimate of the corresponding complex free energy, although as stated at the beginning accurate scoring methods remain still elusive. In this chapter, the state of art of molecular docking methodologies and their applications in drug discovery is summarized.
PLE
发表于 2025-3-30 18:59:59
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人造
发表于 2025-3-30 23:43:52
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Bridle
发表于 2025-3-31 01:29:30
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Canary
发表于 2025-3-31 07:16:43
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white-matter
发表于 2025-3-31 10:58:04
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grovel
发表于 2025-3-31 13:55:57
https://doi.org/10.1007/978-0-387-87809-6e field potentials, quantum mechanical descriptions are gaining popularity for structure optimization and dynamic simulations of peptides and proteins. In this chapter, we introduce methodological developments such as the QM/MM framework and linear-scaling QM that make efficient calculations on larg
没血色
发表于 2025-3-31 20:45:53
J. M. Bogoya,S. M. Grudsky,E. A. Maximenkoalgorithms for the integration of Newton’s equation of motion over many time steps for systems containing a large number of particles, different choices of boundary conditions as well as available force fields for biological systems, that is, the mathematical description of the interactions of atoms
抱怨
发表于 2025-4-1 01:28:36
J. S. E. Feitwell,R. I. Vane-Wrightrge number of local-minimum-energy states. Conventional simulations in the canonical ensemble are of little use, because they tend to get trapped in states of these energy local minima. Enhanced conformational sampling techniques are thus in great demand. A simulation in generalized ensemble perform