Computational chemistry
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[edit] Overview
[edit] What is Computational Chemistry?
The term "computational chemistry" (CC) can be defined as a tool for solving chemical problems using computer. An attempt is made to model all aspects of real chemistry by computer as accurately as it is possible. It should not be mixed with the term "theoretical chemistry" that is more oriented for searching of theories that enable explanation or prediction of experimental data while computational chemistry uses these theories in specific programs to model real molecules or molecular systems. It is apparent that both disciplines are not only complementary but they both need each other. Computational chemistry can be therefore defined as the set of implementations of specific theories. More particular is the term "molecular modelling".
Molecular modelling is a general term which covers a wide range of molecular graphics and computational chemistry techniques used to build, display, manipulate, simulate and analyze molecular structures, and to calculate properties of these structures. Molecular modelling is used in a number of different areas, and therefore the term does not have a rigid definition. To a chemical physicist, molecular modelling might imply performing a high level quantum mechanical calculation using a supercomputer on a structure with 4 or 5 atoms; to an organic chemist, molecular modelling might mean displaying and modifying a candidate drug molecule on a desktop computer; to a biochemist, molecular modelling might represent simulation of an enzymatic reaction. The criterion for a successful modelling experiment should not be how accurately the calculations are performed, but whether they are useful in rationalizing the behavior of the molecule, or in enhancing the creativity of the chemist in the design of novel compounds.
[edit] Resources
Resources and tools available under the umbrella of EGEE project for computational chemistry-related purposes
- RESPECT programme (set of EGEE recommend tools, frameworks and portal for grid environment utilization)
- CC-related VOs worldwide (virtual organizations directly dealing with CC applications)
[edit] Contacts
If you have any questions, suggestions or ideas about Computational Chemistry, please contact Jan Kmunicek from CESNET.
