Many-Body Effects and Electrostatics in Biomolecules

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An important challenge that the field faces is to develop the next generation of computational models that strike the proper balance of computational efficiency and accuracy, so that problems of increasing complexity can be tackled in a systematic, robust manner. With contributions by leading experts in the area of biomolecular simulations, this book discusses cutting-edge ideas regarding effective strategies to describe many-body effects and electrostatics at quantum, classical, and coarse-grained levels. It not only provides an up-to-date snapshot of the current simulation field but also stimulates exchange of ideas across different sub-fields of modern computational (bio)chemistry.

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Harvard Library

QM and QM/MM Methods. Polarizable continuum models for (bio)molecular electrostatics: Basic theory and recent developments for macromolecules and simulations. A modified divide-and-conquer linear-scaling quantum force field with multipolar charge densities. Explicit polarization theory. Effective fragment potential method. Quantum mechanical methods for quantifying and analyzing non-covalent interactions and for force-field development. Force field development with density-based energy decomposition analysis. Atomistic Models. Differential geometry-based solvation and electrolyte transport models for biomolecular modeling: a review. Explicit inclusion of induced polarization in atomistic force fields based on the classical Drude oscillator model. Multipolar force fields for atomistic simulations. Quantum mechanics based polarizable force field for proteins. Status of the Gaussian electrostatic model, a density-based polarizable force field. Water models: Looking forward by looking backward. Coarse-Grained Models. A physics-based coarse-grained model with electric multipoles. Coarse-grained membrane force field based on Gay?Berne potential and electric multipoles. Perspectives on the coarse-grained models of DNA. RNA coarse-grained model theory.

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Many-Body Effects and Electrostatics in Biomolecules 生物分子的多体效应和静电学 物理化学

Many-Body Effects and Electrostatics in Biomolecules

生物分子的多体效应和静电学
物理化学