Packing optimization for automated generation of complex system's initial configurations for molecular dynamics and docking

By Jose Mario Martínez, Leandro Martínez. Journal of Computational Chemistry, 2003

664 citations recorded by the source corpus.

Subfields: Computational Theory and Mathematics, Molecular Biology, Spectroscopy

View Paper: https://www.semanticscholar.org/paper/7f000b973d81e98db42eafb8d7c09cf87a2aa826

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Computational Theory and Mathematics

1. Geoffrey R. Hutchison

In Molecular Biology

1. Geoffrey R. Hutchison
2. Justin A. Lemkul

In Spectroscopy

1. Geoffrey R. Hutchison

Citations in the corpus

• Avogadro: an advanced semantic chemical editor, visualization, and analysis platform (2012, background): “Packmol is a third-party package designed to create initial “packed” configurations of molecules for molecular dynamics or other simulations [75,76].”