Abstract We extend the Calderón–Zygmund theory for nonlocal equations tostrongly coupled system of linear nonlocal equations {\mathcal{L}^{s}_{A}u=f}, where the operator {\mathcal{L}^{s}_{A}}is formally given by \mathcal{L}^{s}_{A}u=\int_{\mathbb{R}^{n}}\frac{A(x,y)}{|x-y|^{n+2s}}\frac{(x-%y)\otimes(x-y)}{|x-y|^{2}}(u(x)-u(y))\,dy. For {0<1}and {A:\mathbb{R}^{n}\times\mathbb{R}^{n}\to\mathbb{R}}taken to be symmetric and serving asa variable coefficient for the operator, the system under consideration is the fractional version of the classical Navier–Lamé linearized elasticity system. The study of the coupled system of nonlocal equations is motivated by its appearance in nonlocal mechanics, primarily in peridynamics. Our regularity result states that if {A(\,\cdot\,,y)}is uniformly Holder continuous and {\inf_{x\in\mathbb{R}^{n}}A(x,x)>0}, then for {f\in L^{p}_{\rm loc}}, for {p\geq 2}, the solution vector {u\in H^{2s-\delta,p}_{\rm loc}}for some {\delta\in(0,s)}.
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Modeling and analysis of ensemble average solvation energy and solute–solvent interfacial fluctuations
Abstract Variational implicit solvation models (VISMs) have gained extensive popularity in the molecular-level solvation analysis of biological systems due to their cost-effectiveness and satisfactory accuracy. Central in the construction of VISM is an interface separating the solute and the solvent. However, traditional sharp-interface VISMs fall short in adequately representing the inherent randomness of the solute–solvent interface, a consequence of thermodynamic fluctuations within the solute–solvent system. Given that experimentally observable quantities are ensemble averaged, the computation of the ensemble average solvation energy (EASE)–the averaged solvation energy across all thermodynamic microscopic states–emerges as a key metric for reflecting thermodynamic fluctuations during solvation processes. This study introduces a novel approach to calculating the EASE. We devise two diffuse-interface VISMs: one within the classic Poisson–Boltzmann (PB) framework and another within the framework of size-modified PB theory, accounting for the finite-size effects. The construction of these models relies on a new diffuse interface definition u\left(x), which represents the probability of a point xfound in the solute phase among all microstates. Drawing upon principles of statistical mechanics and geometric measure theory, we rigorously demonstrate that the proposed models effectively capture EASE during the solvation process. Moreover, preliminary analyses indicate that the size-modified EASE functional surpasses its counterpart based on the classic PB theory across various analytic aspects. Our work is the first step toward calculating EASE through the utilization of diffuse-interface VISM.
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- PAR ID:
- 10610755
- Publisher / Repository:
- De Gruyter
- Date Published:
- Journal Name:
- Computational and Mathematical Biophysics
- Volume:
- 12
- Issue:
- 1
- ISSN:
- 2544-7297
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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