树木心
发表于 2025-3-23 09:50:22
Deducing Objective Site Models by Mixed Integer Programminguctures and measured binding affinities of a few small molecules. In particular, the X-ray crystal structure of the receptor is not known. The main difficulty is deciding how the different ligands are supposed to bind to the common site, especially when they differ substantially in chemical structur
窒息
发表于 2025-3-23 16:33:22
Molecular Dynamics Information Extractionented as functions of time. These are easily obtained from a variety of sources, most commonly the output files of the simulation itself. However, the most critical structural parameters are not available directly from program output files, but require post processing. Typically, these parameters ar
myelography
发表于 2025-3-23 18:24:46
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命令变成大炮
发表于 2025-3-24 00:38:29
Genetic Function Approximation: Evolutionary Construction of Novel, Interpretable, Nonlinear Models lysis with the GFA algorithm allows the construction of models competitive with, or superior to, standard techniques and makes available additional information not provided by other techniques. Unlike most other analysis algorithms, GFA provides the user with multiple models; the populations of mode
有抱负者
发表于 2025-3-24 03:09:26
Applications of Distributed Computing to Conformational Searches the tasks concurrently on different computers. This is very different from the data-parallel computing that is currently performed on shared-memory, or single-image, multiple-processor architectures, and provides an opportunity to try new techniques for problems important to Molecular Modeling and
synovitis
发表于 2025-3-24 10:01:54
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gorgeous
发表于 2025-3-24 11:25:01
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Influx
发表于 2025-3-24 17:36:44
Ionic Charging Free Energies Using Ewald Summation the problem of calculating ionic charging free energies. We review recent results that suggest Ewald summation gives appropriate values for this free energy, at least for the simple case of ion charging.
阴谋小团体
发表于 2025-3-24 22:31:45
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Confess
发表于 2025-3-24 23:44:14
Molecular Similarityare urgently needed. This is especially so if we can ever hope to take thousands of molecules and calculate the similarity between all pairs..A promising technique is to use two-dimensional molecular representations and to utilise methodologies perfected in optical character recognition.