molecular dynamics Insights

What is molecular dynamics?

Molecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a period of time, giving a view of the dynamic evolution of the system. It is commonly used in materials science, physics, chemistry, and biology to study the structure and dynamics of molecules and materials.

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What other technologies are related to molecular dynamics?

molecular dynamics Competitor Technologies

density functional theory

Density functional theory is an alternative method for calculating the electronic structure of atoms and molecules, offering a different approach to simulating molecular behavior.

mentioned alongside molecular dynamics in 35% (231) of relevant job posts

quantum chemistry

Quantum chemistry encompasses methods for calculating the electronic structure of molecules, providing an alternative to molecular dynamics for certain applications, although often used in conjunction for parameterization.

mentioned alongside molecular dynamics in 35% (99) of relevant job posts

Monte Carlo

Monte Carlo methods are alternative computational techniques used for simulations and optimization, offering a different approach to exploring conformational space and calculating thermodynamic properties compared to molecular dynamics.

mentioned alongside molecular dynamics in 3% (66) of relevant job posts

molecular dynamics Complementary Technologies

virtual screening

Virtual screening uses computational methods, including molecular dynamics, to identify promising drug candidates from large libraries of compounds.

mentioned alongside molecular dynamics in 31% (52) of relevant job posts

cheminformatics

Cheminformatics provides the tools and data for managing, analyzing, and modeling chemical information, which is crucial for setting up and interpreting molecular dynamics simulations.

mentioned alongside molecular dynamics in 16% (60) of relevant job posts

Artificial Intelligence

AI, particularly machine learning, can be used to enhance molecular dynamics simulations, for example, by developing force fields or analyzing simulation data.

mentioned alongside molecular dynamics in 0% (65) of relevant job posts