MD–Ligand–Receptor: A High-Performance Computing Tool for Characterizing Ligand–Receptor Binding Interactions in Molecular Dynamics Trajectories

MD–Ligand–Receptor: A High-Performance Computing Tool for Characterizing Ligand–Receptor Binding Interactions in Molecular Dynamics Trajectories

Molecular dynamics simulation is a widely employed computational technique for studying the dynamic behavior of molecular systems over time. By simulating macromolecular biological systems consisting of a drug, a receptor and a solvated environment with thousands of water molecules, MD allows for re...

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Bibliographic Details
Main Authors: Michele Pieroni, Francesco Madeddu, Jessica Di Martino, Manuel Arcieri, Valerio Parisi, Paolo Bottoni, Tiziana Castrignanò
Format: Article
Language:English
Published: MDPI AG 2023-07-01
Series:International Journal of Molecular Sciences
Subjects:
molecular dynamics
protein–ligand interactions
nucleic acid–ligand interactions
computational modeling of molecular systems
Online Access:https://www.mdpi.com/1422-0067/24/14/11671

Internet

https://www.mdpi.com/1422-0067/24/14/11671

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