QM/AMOEBA description of properties and dynamics of embedded molecules
We describe the development, implementation, and application of a polarizable QM/MM
strategy, based on the AMOEBA polarizable force field, for calculating molecular properties …
strategy, based on the AMOEBA polarizable force field, for calculating molecular properties …
[HTML][HTML] Hybrid QM/classical models: Methodological advances and new applications
F Lipparini, B Mennucci - Chemical Physics Reviews, 2021 - pubs.aip.org
Hybrid methods that combine quantum mechanical descriptions with classical models are
very popular in molecular modeling. Such a large diffusion reflects their effectiveness, which …
very popular in molecular modeling. Such a large diffusion reflects their effectiveness, which …
Unraveling Water Solvation Effects with Quantum Mechanics/Molecular Mechanics Semiclassical Vibrational Spectroscopy: The Case of Thymidine
We introduce a quantum mechanics/molecular mechanics semiclassical method for studying
the solvation process of molecules in water at the nuclear quantum mechanical level with …
the solvation process of molecules in water at the nuclear quantum mechanical level with …
Trajectory surface hopping for a polarizable embedding QM/MM formulation
We present the implementation of trajectory surface-hopping nonadiabatic dynamics for a
polarizable embedding QM/MM formulation. Time-dependent density functional theory was …
polarizable embedding QM/MM formulation. Time-dependent density functional theory was …
Absorption properties of large complex molecular systems: the DFTB/fluctuating charge approach
We report on the first formulation of a novel polarizable QM/MM approach, where the density
functional tight binding (DFTB) is coupled to the fluctuating charge (FQ) force field. The …
functional tight binding (DFTB) is coupled to the fluctuating charge (FQ) force field. The …
Embedding Beyond Electrostatics: The Extended Polarizable Density Embedding Model
W Van den Heuvel, P Reinholdt… - The Journal of Physical …, 2023 - ACS Publications
The polarizable density embedding (PDE) model is a focused QM/QM fragment-based
embedding model designed to model solvation effects on molecular properties. We extend …
embedding model designed to model solvation effects on molecular properties. We extend …
Linearly scaling computation of ddPCM solvation energy and forces using the fast multipole method
This paper proposes the first linear scaling implementation for the domain decomposition
approach of the polarizable continuum model (ddPCM) for the computation of the solvation …
approach of the polarizable continuum model (ddPCM) for the computation of the solvation …
Combining multilevel Hartree–Fock and multilevel coupled cluster approaches with molecular mechanics: a study of electronic excitations in solutions
We investigate the coupling of different quantum-embedding approaches with a third
molecular-mechanics layer, which can be either polarizable or non-polarizable. In particular …
molecular-mechanics layer, which can be either polarizable or non-polarizable. In particular …
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 …
[HTML][HTML] An enhanced sampling QM/AMOEBA approach: The case of the excited state intramolecular proton transfer in solvated 3-hydroxyflavone
We present an extension of the polarizable quantum mechanical (QM)/AMOEBA approach
to enhanced sampling techniques. This is achieved by connecting the enhanced sampling …
to enhanced sampling techniques. This is achieved by connecting the enhanced sampling …