Efficient estimation of MMGBSA-based BEs for DNA and aromatic furan amidino derivatives.

Molecular mechanics with Generalized Born surface area (MMGBSA) based binding energies (BEs) derived from the molecular dynamics (MD) trajectories are highly reliable and extensively used standards to estimate the strength of interactions between ligands and their receptor. MD simulations (5 ns) for 30 aromatic furan aminidino derivatives (anti-Pneumocystis… (More)