Titlebook: Rational Drug Design; Donald G. Truhlar,W. Jeffrey Howe,Richard A. Dammk Book 1999 Springer Science+Business Media New York 1999 algorithm

树木心

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

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

命令变成大炮

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

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

gorgeous

Influx

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

Confess

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.