ddX: Polarizable continuum solvation from small molecules to proteins
Polarizable continuum solvation models are popular in both, quantum chemistry and in
biophysics, though typically with different requirements for the numerical methods. However …
biophysics, though typically with different requirements for the numerical methods. However …
Assessing Implicit and Explicit Polarizable Solvation Models for Nuclear–Electronic Orbital Systems: Quantum Proton Polarization and Solvation Energetics
Accurate simulations of many chemical processes require the inclusion of both nuclear
quantum effects and a solvent environment. The nuclear–electronic orbital (NEO) approach …
quantum effects and a solvent environment. The nuclear–electronic orbital (NEO) approach …
Cavity-free continuum solvation: implementation and parametrization in a multiwavelet framework
GA Gerez S, R Di Remigio Eikås… - Journal of Chemical …, 2023 - ACS Publications
We present a multiwavelet-based implementation of a quantum/classical polarizable
continuum model. The solvent model uses a diffuse solute–solvent boundary and a position …
continuum model. The solvent model uses a diffuse solute–solvent boundary and a position …
Coarse-Graining ddCOSMO through an Interface between Tinker and the ddX Library
The domain decomposition conductor-like screening model is an efficient way to compute
the solvation energy of solutes within a polarizable continuum medium in a linear scaling …
the solvation energy of solutes within a polarizable continuum medium in a linear scaling …
Domain decomposition method for Poisson--Boltzmann equations based on Solvent Excluded Surface
In this paper, we develop a domain-decomposition method for the generalized Poisson-
Boltzmann equation based on a solvent-excluded surface which is widely used in …
Boltzmann equation based on a solvent-excluded surface which is widely used in …
Linear scaling computation of forces for the domain-decomposition linear Poisson–Boltzmann method
The Linearized Poisson–Boltzmann (LPB) equation is a popular and widely accepted model
for accounting solvent effects in computational (bio-) chemistry. In the present article, we …
for accounting solvent effects in computational (bio-) chemistry. In the present article, we …
Unleashing the VAMPyR. A Python Journey into the Realm of Multiwavelets and Quantum Chemisty
M Bjørgve - 2024 - munin.uit.no
This thesis presents VAMPyR, an advancement in quantum chemistry that significantly
mitigates the challenges inherent in high-precision computational methods. By providing a …
mitigates the challenges inherent in high-precision computational methods. By providing a …