Computational chemistry biological properties

The two parts of the present volume contain seventeen chapters written by experts from eleven countries. They cover computational chemistry, structural chemistry by spectroscopic methods, luminescence, thermochemistry, synthesis, various aspect of chemical behavior such as application as synthons, acid-base properties, coordination chemistry, redox behavior, electrochemistry, analytical chemistry and biological aspects of the metal enolates. Chapters are devoted to special families of compounds, such as the metal ynolates and 1,2-thiolenes and, besides their use as synthons in organic and inorganic chemistry, chapters appear on applications of metal enolates in structural analysis as NMR shift reagents, catalysis, polymerization, electronic devices and deposition of metals and their oxides. 

ADME Properties of Drags Computational Chemistry in Biology Lead Optimization in Drag Discovery... 

Theoretical Biochemistry - Processes and Properties of Biological Systems Theoretical and Computational Chemistry, Vol. 9 2001 Elsevier Science B.V. All rights reserved... 

In the past, computational chemistry has been considered to be mainly synonymous with quantum chemistry. However, exciting developments of computational chemistry include molecular mechanics and dynamics applications to organic and biological molecules, computer graphics to study the properties of complex molecules, and distance geometry methods.. .. It is clear that a combination [of approaches] is more powerful than each is alone. 

Mathematics and statistics, graph theory, computational chemistry and molecular modelling techniques enable the definition of a large number of theoretical descriptors characterizing physico-chemical and biological properties, reactivity, shape, steric hindrance, etc. of the whole molecule, molecular fragments and substituents. 

---