Using the MP1–p14 scaffolding complex from the mitogen-activated protein kinase signaling
pathway as model system, we explored a structure-based computational protocol to probe …

Protein–protein interfaces are considered difficult targets for small-molecule protein–protein
interaction modulators (PPIMs). Here, we present for the first time a computational strategy …

The significant work that has been invested toward understanding protein− protein
interaction has not translated into significant advances in structure-based predictions. In …

Energetic hot spots account for a significant portion of the total binding free energy and
correlate with structurally conserved interface residues. Here, we map experimentally …

Introduction: Protein-protein interactions are important for biological processes and
pathological situations, and are attractive targets for drug discovery. However, rational drug …

Understanding the structural basis of protein–protein interactions (PPIs) may shed light on
the organization and functioning of signal transduction and metabolic networks and may …

Abstract GMXPBSA 2.0 is a user-friendly suite of Bash/Perl scripts for streamlining MM/PBSA
calculations on structural ensembles derived from GROMACS trajectories, to automatically …

Improvements in experimental techniques increasingly provide structural data relating to
protein-protein interactions. Classification of structural details of protein-protein interactions …

GMXPBSA 2.1 is a user-friendly suite of Bash/Perl scripts for streamlining MM/PBSA
calculations on structural ensembles derived from GROMACS trajectories, to automatically …

End-point free energy calculations using MM-GBSA and MM-PBSA provide a detailed
understanding of molecular recognition in protein–ligand interactions. The binding free …