Computational chemistry provides a versatile toolbox for studying mechanistic details of
catalytic reactions and holds promise to deliver practical strategies to enable the rational in …

Recent calorimetric studies of interactions between small molecules and biomolecular
targets have generated renewed interest in the phenomenon of entropy-enthalpy …

Molecular dynamics (MD) and related methods are close to becoming routine computational
tools for drug discovery. Their main advantage is in explicitly treating structural flexibility and …

Free-energy calculations in the framework of classical molecular dynamics simulations are
nowadays used in a wide range of research areas including solvation thermodynamics …

Molecular docking is the methodology of choice for studying in silico protein-ligand binding
and for prioritizing compounds to discover new lead candidates. Traditional docking …

We review recent developments in our understanding of molecular recognition and ligand
association, focusing on two major viewpoints:(a) studies that highlight new physical insight …

In a matter of three decades, free‐energy calculations have emerged as an indispensable
tool to tackle deep biological questions that experiment alone has left unresolved. In spite of …

In recent years, atomistic molecular simulations have become a method of choice for
studying the interaction of small molecules, peptides, and proteins with biological …

The Suzuki− Miyaura cross-coupling reaction using PMe3, PPh3, and P t Bu3 as ligands
was studied theoretically with accurate density functional theory (DFT) methods and the …

We discuss recent investigations of the interaction of polyelectrolytes with proteins. In
particular, we review our recent studies on the interaction of simple proteins such as human …