Fragment molecular orbital-based molecular dynamics (FMO-MD), a quantum simulation tool for large molecular systems
Fragment Molecular Orbital-based Molecular Dynamics (FMO-MD) is an ab initio molecular
dynamics method based on the Fragment Molecular Orbital method. FMO-MD is a general …
dynamics method based on the Fragment Molecular Orbital method. FMO-MD is a general …
Fragment Molecular Orbital method‐based Molecular Dynamics (FMO‐MD) as a simulator for chemical reactions in explicit solvation
Fragment Molecular Orbital based-Molecular Dynamics (FMO-MD, Komeiji et al., Chem
Phys Lett 2003, 372, 342) is an ab initio MD method suitable for large molecular systems …
Phys Lett 2003, 372, 342) is an ab initio MD method suitable for large molecular systems …
Recent advances in fragment molecular orbitalbased molecular dynamics (FMO-MD) simulations
Fragment molecular orbital (FMO)-based molecular dynamics simulation (MD), hereafter
referred to as" FMO-MD," is an ab initio MD method (Komeiji et al., 2003) based on FMO, a …
referred to as" FMO-MD," is an ab initio MD method (Komeiji et al., 2003) based on FMO, a …
Fragment molecular orbital method: application to molecular dynamics simulation,'ab initio FMO-MD'
A quantum molecular simulation method applicable to biological molecules is proposed. Ab
initio fragment molecular orbital method-based molecular dynamics (FMO-MD) combines …
initio fragment molecular orbital method-based molecular dynamics (FMO-MD) combines …
Exploring chemistry with the fragment molecular orbital method
DG Fedorov, T Nagata, K Kitaura - Physical Chemistry Chemical …, 2012 - pubs.rsc.org
The fragment molecular orbital (FMO) method makes possible nearly linear scaling
calculations of large molecular systems, such as water clusters, proteins and DNA. In …
calculations of large molecular systems, such as water clusters, proteins and DNA. In …
Free energy decomposition analysis based on the fragment molecular orbital method
DG Fedorov, T Nakamura - The Journal of Physical Chemistry …, 2022 - ACS Publications
A decomposition of the free energy is developed in the many-body expansion framework of
the fragment molecular orbital (FMO) method combined with umbrella sampling molecular …
the fragment molecular orbital (FMO) method combined with umbrella sampling molecular …
A minimal implementation of the AMBER-PAICS interface for ab initio FMO-QM/MM-MD simulation
T Okamoto, T Ishikawa, Y Koyano… - Bulletin of the …, 2013 - academic.oup.com
For the purpose of providing a realistic description of the reaction mechanisms in large
molecular systems, we propose a quantum mechanical/molecular mechanical (QM/MM) …
molecular systems, we propose a quantum mechanical/molecular mechanical (QM/MM) …
PEACH 4 with ABINIT-MP: a general platform for classical and quantum simulations of biological molecules.
A program package for molecular simulations of biological molecules was developed. The
package," PEACH version 4 with ABINIT-MP version 20021029," was constructed by …
package," PEACH version 4 with ABINIT-MP version 20021029," was constructed by …
Electron-correlated fragment-molecular-orbital calculations for biomolecular and nano systems
Recent developments in the fragment molecular orbital (FMO) method for theoretical
formulation, implementation, and application to nano and biomolecular systems are …
formulation, implementation, and application to nano and biomolecular systems are …
Three-Body Expansion and Generalized Dynamic Fragmentation Improve the Fragment Molecular Orbital-Based Molecular Dynamics (fMO-MD), An ab Initio MD …
The Fragment Molecular Orbital-based Molecular Dynamics (FMO-MD) is an ab initio MD
method suitable for simulation of large molecular systems [1]. FMO-MD was improved by the …
method suitable for simulation of large molecular systems [1]. FMO-MD was improved by the …