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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.

Kimyasal bileşiklerin dijital ortamda tanımlanması, modern kimya, biyoinformatik ve ilaç keşfi çalışmalarının temel taşlarından biridir. Bu amaçla geliştirilen SMILES (Simplified Molecular Input Line Entry System), InChI (International Chemical Identifier) ve diğer moleküler tanımlayıcı sistemler, moleküllerin yapısal bilgilerini metin formatında ifade etmeye olanak tanımaktadır.