A biomolecular electrostatics solver using Python, GPUs and boundary elements that can handle solvent-filled cavities and Stern layers
The continuum theory applied to biomolecular electrostatics leads to an implicit-solvent
model governed by the Poisson–Boltzmann equation. Solvers relying on a boundary …
model governed by the Poisson–Boltzmann equation. Solvers relying on a boundary …
Solvation thermodynamics of solutes in water and ionic liquids using the multiscale solvation-layer interface condition continuum model
Molecular assembly processes are generally driven by thermodynamic properties in
solutions. Atomistic modeling can be very helpful in designing and understanding complex …
solutions. Atomistic modeling can be very helpful in designing and understanding complex …
Probing protein orientation near charged nanosurfaces for simulation-assisted biosensor design
Protein-surface interactions are ubiquitous in biological processes and bioengineering, yet
are not fully understood. In biosensors, a key factor determining the sensitivity and thus the …
are not fully understood. In biosensors, a key factor determining the sensitivity and thus the …
Poisson–Boltzmann model for protein–surface electrostatic interactions and grid-convergence study using the PyGBe code
Interactions between surfaces and proteins occur in many vital processes and are crucial in
biotechnology: the ability to control specific interactions is essential in fields like …
biotechnology: the ability to control specific interactions is essential in fields like …
A boundary‐integral approach for the poisson–boltzmann equation with polarizable force fields
CD Cooper - Journal of Computational Chemistry, 2019 - Wiley Online Library
Implicit‐solvent models are widely used to study the electrostatics in dissolved
biomolecules, which are parameterized using force fields. Standard force fields treat the …
biomolecules, which are parameterized using force fields. Standard force fields treat the …
Computational nanoplasmonics in the quasistatic limit for biosensing applications
The phenomenon of localized surface plasmon resonance (LSPR) provides high sensitivity
in detecting biomolecules through shifts in resonance frequency when a target is present …
in detecting biomolecules through shifts in resonance frequency when a target is present …
Stochastic Scaling in Loss Functions for Physics-Informed Neural Networks
E Mills, A Pozdnyakov - arXiv preprint arXiv:2208.03776, 2022 - arxiv.org
Differential equations are used in a wide variety of disciplines, describing the complex
behavior of the physical world. Analytic solutions to these equations are often difficult to …
behavior of the physical world. Analytic solutions to these equations are often difficult to …
Biomolecular electrostatics with continuum models: A boundary integral implementation and applications to biosensors
CC Villagran - 2015 - search.proquest.com
The implicit-solvent model uses continuum electrostatic theory to represent the salt solution
around dissolved biomolecules, leading to a coupled system of the Poisson-Boltzmann and …
around dissolved biomolecules, leading to a coupled system of the Poisson-Boltzmann and …
Biomolecular electrostatics with continuum models: a boundary integral implementation and applications to biosensors
CD Cooper Villagran - 2015 - open.bu.edu
The implicit-solvent model uses continuum electrostatic theory to represent the salt solution
around dissolved biomolecules, leading to a coupled system of the Poisson-Boltzmann and …
around dissolved biomolecules, leading to a coupled system of the Poisson-Boltzmann and …