ABSTRACT

Bioinformatics became a research area in the late 1970s when computer power started to increase, and more and more data could be handled and stored. Statistical methods were developed to analyze data that were stored and curated in databases. While the adaptations make the simulations computationally feasible on the microsecond scale, slow conformational transitions in proteins such as allosteric changes, oligomer assembly, and protein folding currently still remain inaccessible to all-atom molecular dynamics simulation. Genome annotation remains one of the most fruitful activities in bioinformatics, identifying and ascribing likely biological functions to genes. Sequences may be analyzed in isolation without any other source of information, or in conjunction with other sequences. Analysis of a single protein or nucleic acid sequence allows prediction of biophysical properties of the molecule and to identify functional elements. Molecular modeling is the umbrella term for numerically representing molecules and simulating their structures and time-dependent conformational changes.