PyContact: Rapid, Customizable, and Visual Analysis of Noncovalent Interactions in MD Simulations.

ABSTRACT: Molecular dynamics (MD) simulations have become ubiquitous in all areas of life sciences. The size and model complexity of MD simulations are rapidly growing along with increasing computing power and improved algorithms. This growth has led to the production of a large amount of simulation data that need to be filtered for relevant information to address specific biomedical and biochemical questions. One of the most relevant molecular properties that can be investigated by all-atom MD simulations is the time-dependent evolution of the complex noncovalent interaction networks governing such fundamental aspects as molecular recognition, binding strength, and mechanical and structural stability. Extracting, evaluating, and visualizing noncovalent interactions is a key task in the daily work o

SUBMITTER: Scheurer M 

PROVIDER: S-EPMC5985026 | biostudies-literature | 2018 Feb

REPOSITORIES: biostudies-literature