Among the various components of molecular interactions, electrostatics emerged long time ago as particularly important because of its long-range nature and its influence on polar or charged molecules. From this standpoint, continuum electrostatics approaches have proved to be extremely useful since they provide a quick way to estimate the solvation energy for a given biomolecular structure.<br/>In this talk, I will start from implicit solvent approaches and describe how the peculiarities of electrostatic fields can also be exploited in explicit solvent molecular dynamics simulations. Some years ago, we presented an electrostatic bias that was able to effectively accelerate the simulation of protein-ligand binding [1]. More recently, a variant of that bias was used to thoroughly describe the role of several mechanistic determinants of recognition and binding, with particular reference to hydration[2]. Further prospective applications of this family of approaches are finally discussed.

From electrostatic calculations to electrostatic biasing of biomolecular simulations

ACS Spring 2022

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