Unveiling GruPol: Predicting Electric and Electrostatic Properties of Macromolecules via the Building Block Approach
Raphael F. Ligorio,
Paul Grosskopf,
Leonardo H. R. Dos Santos
et al.
Abstract:Understanding electrostatics and electric properties of macromolecules is crucial in uncovering the intricacies of their behavior and functionality. The precise knowledge of these properties enhances our ability to manipulate and engineer macromolecules for diverse applications, spanning from drug design to materials science. Having that in mind, we present here the GruPol database approach to characterize and accurately predict dipole moments, static polarizabilities, and electrostatic potential of proteins a… Show more
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