… This paper will detail state-of-the-art molecular docking and MD methods used to characterize
protein-ligand interactions. Each of these methods can be applied in many contexts, …

… , molecular docking and molecular dynamic simulations were performed to provide insights
into the structural and dynamic characteristics of OppA-peptide binding interactions… ligands in …

… Molecular dynamics (MD) simulations are used not only to … significant scope in protein−ligand
interactions. Then the binding … related to protein−ligand interactions which are dependent …

… -ligand interactions using molecular docking, virtual screening and molecular dynamics …
of the available methods for molecular docking and molecular dynamics simulations, and their …

In this study, we applied steered molecular dynamics (SMD) simulations to investigate the
unbinding mechanism of nine inhibitors of the enzyme cyclin-dependent kinase 5 (CDK5). The …

… -ligand interactions. Here, we examine the energetics of hydrating cavities formed at
protein-ligand interfaces using molecular dynamics … The molecular dynamics simulations can thus …

… approach to reveal protein–ligand interaction hot spots, in the … interactions sites in relation
to 121 different protein–ligand … spots, improve molecular docking and make accurate ligand …

… dynamics of E-Selectin−ligand interactions in solution, and it sheds light on the nature of
ligand … This is the first reported attempt to evaluate the dynamics of selectin−ligand interactions …

… a detailed understanding of molecular recognition in protein–ligand interactions. The
binding free energy can be used to rank-order protein–ligand structures in virtual screening for …

… We report molecular dynamics calculations of neuraminidase in complex with an inhibitor,
4-amino-2-deoxy-2,3-didehydro-N-acetylneuraminic acid (N-DANA), with subsequent free …