Molecular Modeling

In molecular modeling, the factors that determine the energy of a system are not limited to bonded interactions such as bonds, angles, and torsions. Even when atoms are not directly connected through covalent bonds, they can still influence each other via non-bonded interactions. These interactions form the basis of many physical and biological processes, including molecular folding, stability, binding affinity, and phase behavior.

Moleküler modelleme, atomlar arası etkileşimleri sayısal olarak tanımlayarak doğadaki fiziksel süreçleri bilgisayar ortamında canlandırmayı amaçlamaktadır. Bu sürecin temel yapı taşlarından biri olan kuvvet alanları (force fields), atomların birbirleriyle nasıl etkileştiğini belirleyen matematiksel fonksiyonlar ve parametrik sabitler bütünüdür. Kuvvet alanları sayesinde moleküllerin geometrisi optimize edilir.

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

What is a Potential Energy Surface? A potential energy surface (PES) is a multidimensional surface that represents the total energy...

The three-dimensional structure of molecules is one of the most important factors determining their chemical and biological properties....

What is Molecular Modeling? Molecular modeling is a technique that uses computer-aided methods to understand, predict, analyze or...