Zobrazeno 1 - 10
of 183
pro vyhledávání: '"Cooper, Christopher D."'
Physics-informed neural networks (PINN) is a machine learning (ML)-based method to solve partial differential equations that has gained great popularity due to the fast development of ML libraries in the last few years. The Poisson-Boltzmann equation
Externí odkaz:
http://arxiv.org/abs/2410.12810
The standard Poisson-Boltzmann model for molecular electrostatics assumes a sharp variation of the permittivity and salt concentration along the solute-solvent interface. The discontinuous field parameters are not only difficult numerically, but also
Externí odkaz:
http://arxiv.org/abs/2408.14500
Publikováno v:
Journal of Computational Chemistry, 2023
The Poisson--Boltzmann equation is widely used to model electrostatics in molecular systems. Available software packages solve it using finite difference, finite element, and boundary element methods, where the latter is attractive due to the accurat
Externí odkaz:
http://arxiv.org/abs/2305.11886
An accurate force calculation with the Poisson-Boltzmann equation is challenging, as it requires the electric field on the molecular surface. Here, we present a calculation of the electric field on the solute-solvent interface that is exact for piece
Externí odkaz:
http://arxiv.org/abs/2301.05019
Under the most common experimental conditions, the adsorption of proteins to solid surfaces is an spontaneous process that leads to a rather compact layer of randomly oriented molecules. Due to the importance of this process for the development of ca
Externí odkaz:
http://arxiv.org/abs/2112.05275
The Poisson-Boltzmann equation offers an efficient way to study electrostatics in molecular settings. Its numerical solution with the boundary element method is widely used, as the complicated molecular surface is accurately represented by the mesh,
Externí odkaz:
http://arxiv.org/abs/2108.10481
Biomolecular electrostatics is key in protein function and the chemical processes affecting it. Implicit-solvent models via the Poisson-Boltzmann (PB) equation provide insights with less computational cost than atomistic models, making large-system s
Externí odkaz:
http://arxiv.org/abs/2103.01048
The Poisson-Boltzmann equation is a widely used model to study the electrostatics in molecular solvation. Its numerical solution using a boundary integral formulation requires a mesh on the molecular surface only, yielding accurate representations of
Externí odkaz:
http://arxiv.org/abs/2009.11696
We propose a new model for estimating the free energy of forming a molecular cavity in a solvent, by assuming this energy is dominated by the electrostatic energy associated with creating the static (interface) potential inside the cavity. The new mo
Externí odkaz:
http://arxiv.org/abs/2005.13019
Publikováno v:
Phys. Rev. E 100, 063305 (2019)
This work uses the long-wavelength limit to compute LSPR response of biosensors, expanding the open-source PyGBe code to compute the extinction cross-section of metallic nanoparticles in the presence of any target for sensing. The target molecule is
Externí odkaz:
http://arxiv.org/abs/1812.10722