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Bilgisayar tabanlı moleküler dinamik (MD) simülasyonları, klasik hareket kurallarını kullanarak biyolojik sistemlerde yer alan atom ve moleküllerin zaman içerisindeki hareketlerini inceler. 1950'lerden beri moleküler simülasyonlar; yoğun madde sistemlerindeki sorunları çözmek çözmek amacıyla kullanılmaktadır.

Understanding how a potential drug candidate behaves in the body—whether it can reach the target site at sufficient concentrations and how long it remains in its bioactive form—constitutes one of the cornerstones of successful drug development. ADMET analysis provides a systematic framework for these evaluations, and in silico models offer valid alternatives, particularly at early stages when access to physical samples is limited.

Genomic data analysis refers to the collection of methods and tools used to interpret the massive amount of data generated by next-generation sequencing (NGS) technologies, which have revolutionized biological research. Genomic data encompass a wide range of information, including DNA sequences, RNA transcripts, metagenomic samples, and epigenetic modifications.

SwissTargetPrediction is a web-based tool, available online since 2014, designed to predict the most probable protein targets of small molecules. The predictions are based on the principle of similarity through reverse screening.

One of the ultimate goals of modern quantum chemistry is to solve the Schrödinger equation, which describes the electronic structure and properties of atoms and molecules based on fundamental physical principles. This ab initio approach provides the ability to make theoretical predictions without relying on experimental data.