Abstract

Density-functional theory-based molecular dynamics is quickly becoming a go-to tool for biological and chemical models. In this article, we revisit the method's roots and explore its utility in practical contexts, as well as its present constraints and new helpful expansions. The importance of density functional theory molecular dynamics (DFT-MD) in the simulation of living systems is growing in significance. When it comes to solving many-body issues in quantum physics, the density functional theory is a powerful instrument. We discuss the benefits and drawbacks of the DFT-MD strategy, as well as its potential application as a complementary tool. Methods for future computations are outlined, and recent uses to systems of molecular and pharmaceutical relevance are addressed. Keywords: Density functional theory, Molecular, Biology, Computational, Atoms

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