All Articles

DNA and protein sequences undergo changes over time due to mutations. To investigate these evolutionary or environmental mutations or to identify biologically meaningful regions such as evolutionary relationships or functional similarities two or more biological sequences are compared. In these comparisons, individual bases or specific patterns are searched for.

Understanding the electronic structure of atoms and molecules is one of the cornerstones of modern chemistry and drug design. The Schrödinger equation, developed to describe these structures, lies at the heart of quantum chemistry and forms the foundation of computational chemistry approaches.

With the incredible advancements in biology and molecular genetics over the past century, a significant amount of genetic data has been generated and accumulated. Alongside technological progress, this large volume of genetic information has transformed into an interdisciplinary field—bioinformatics—that not only enables the processing and storage of these data but also makes them accessible for various users.

In molecular modeling studies, the first step to realistically reflect the physical behavior of a structure is to bring it to its...

Packmol enables the creation of initial configurations for molecular dynamics simulations by packing molecules into defined regions of space. Various spatial constraints that can be applied to molecules or their atoms facilitate the creation of ordered systems such as layered, spherical or tubular lipid structures.