21 search results - page 2 / 5 » Chemical bonding: From Lewis to atoms in molecules |
GECCO
2000
Springer
13 years 8 months ago
2000
Springer
During chemical reactions, molecules interact to produce new molecules. Some of the reaction mechanisms are very close to the way gene combine to produce new genes. Like the class...
BMCBI
2008
13 years 5 months ago
2008
Background: Biological chemistry is very stereospecific. Nonetheless, the diastereotopic oxygen atoms of diphosphate-containing molecules in the Protein Data Bank (PDB) are often ...
ICDM
2002
IEEE
13 years 9 months ago
2002
IEEE
We present an algorithm to find fragments in a set of molecules that help to discriminate between different classes of, for instance, activity in a drug discovery context. Instea...
JCC
2008
13 years 4 months ago
2008
Abstract: We present a method for simultaneous three-dimensional (3D) structure generation and pharmacophorebased alignment using a self-organizing algorithm called Stochastic Prox...
CANDC
2002
ACM
13 years 4 months ago
2002
ACM
This paper presents the Vienna ab initio simulation package (VASP) data viewer, a desktop 3D visualization application for the analysis of valence electronic structure information...