How can we simplify the representation of solvent effects in computer simulations of macromolecules? This review explores the generalized Born (GB) model, a computationally efficient approximation to continuum dielectric models used to describe aqueous solvation effects in macromolecules. It focuses on versions of the GB model that have a pair-wise analytical form, making them suitable for molecular dynamics simulations of proteins and nucleic acids. The review discusses the strengths and weaknesses of the GB model, assessing its fidelity to the underlying continuum model and its ability to replace explicit solvent molecules in simulations. It addresses the model’s accuracy in representing thermodynamic aspects of solvation and its computational speed, making it an attractive alternative to explicit solvent simulations. By providing an overview of the generalized Born model, this work contributes to the ongoing effort to develop efficient and accurate methods for simulating macromolecules in solution. It highlights the potential of the GB model to advance our understanding of macromolecular behavior in biological systems.
Published in the _Annual Review of Physical Chemistry_, this paper is highly relevant to the journal's focus on the theoretical and physical aspects of chemistry. It provides a comprehensive overview of a computational model used to simulate solvation effects, which aligns with the journal's emphasis on advancing knowledge in chemical physics and theoretical chemistry.