The grand challenge in structure-based drug design is achieving accurate prediction of
binding free energies. Molecular dynamics (MD) simulations enable modeling of …

Recent advances in computational hardware and free energy algorithms enable a broader
application of molecular simulation of binding interactions between receptors and small …

Protein–ligand binding free-energy calculations using molecular dynamics (MD) simulations
have emerged as a powerful tool for in silico drug design. Here, we present results obtained …

Bonded (or valence) interactions, which directly determine the local structures of the
molecules, are fundamental parts of molecular mechanics force fields (FFs). Most popular …

Abstract Maternal Embryonic Leucine‐zipper Kinase (MELK) is a current oncotarget
involved in a diverse range of human cancers, with the usage of MELK inhibitors being …

The utilization of computational technologies for the lead optimization process is one of the
biggest challenges in the computational chemistry field. In this dissertation, I describe the …