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 …
Fast method for excited-state dynamics in complex systems and its application to the photoactivation of a blue light using flavin photoreceptor
The excited-state dynamics of molecules embedded in complex (bio) matrices is still a
challenging goal for quantum chemical models. Hybrid QM/MM models have proven to be …
challenging goal for quantum chemical models. Hybrid QM/MM models have proven to be …
Multiscale models for light-driven processes
Multiscale models combining quantum mechanical and classical descriptions are a very
popular strategy to simulate properties and processes of complex systems. Many alternative …
popular strategy to simulate properties and processes of complex systems. Many alternative …
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 …
[HTML][HTML] Data-driven many-body potentials from density functional theory for aqueous phase chemistry
Density functional theory (DFT) has been applied to modeling molecular interactions in
water for over three decades. The ubiquity of water in chemical and biological processes …
water for over three decades. The ubiquity of water in chemical and biological processes …
A Quasi Time-Reversible Scheme Based on Density Matrix Extrapolation on the Grassmann Manifold for Born–Oppenheimer Molecular Dynamics
This Letter introduces the so-called Quasi Time-Reversible scheme based on Grassmann
extrapolation (QTR G-Ext) of density matrices for an accurate calculation of initial guesses in …
extrapolation (QTR G-Ext) of density matrices for an accurate calculation of initial guesses in …
Grassmann extrapolation of density matrices for Born–Oppenheimer molecular dynamics
Born–Oppenheimer molecular dynamics (BOMD) is a powerful but expensive technique.
The main bottleneck in a density functional theory BOMD calculation is the solution to the …
The main bottleneck in a density functional theory BOMD calculation is the solution to the …
[HTML][HTML] Deciphering photoreceptors through atomistic modeling from light absorption to conformational response
In this review, we discuss the successes and challenges of the atomistic modeling of
photoreceptors. Throughout our presentation, we integrate explanations of the primary …
photoreceptors. Throughout our presentation, we integrate explanations of the primary …
Analytic gradient for time-dependent density functional theory combined with the fragment molecular orbital method
H Nakata, DG Fedorov - Journal of Chemical Theory and …, 2023 - ACS Publications
The analytic energy gradient of energy with respect to nuclear coordinates is derived for the
fragment molecular orbital (FMO) method combined with time-dependent density functional …
fragment molecular orbital (FMO) method combined with time-dependent density functional …