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Accurate composite and fragment-based quantum chemical models for large molecules
The last three decades have seen dramatic progress in the development and application of
ab initio quantum chemical methods. The binding energies and thermodynamic properties of …
ab initio quantum chemical methods. The binding energies and thermodynamic properties of …
The fragment molecular orbital method: theoretical development, implementation in GAMESS, and applications
DG Fedorov - Wiley Interdisciplinary Reviews: Computational …, 2017 - Wiley Online Library
The physical picture of the fragment molecular orbital (FMO) method is described on the
basis of a many‐body expansion with terms describing the polarization of isolated …
basis of a many‐body expansion with terms describing the polarization of isolated …
The translation inhibitor rocaglamide targets a bimolecular cavity between eIF4A and polypurine RNA
A class of translation inhibitors, exemplified by the natural product rocaglamide A (RocA),
isolated from Aglaia genus plants, exhibits antitumor activity by clam** eukaryotic …
isolated from Aglaia genus plants, exhibits antitumor activity by clam** eukaryotic …
Fragment molecular orbital based interaction analyses on COVID-19 main protease− inhibitor N3 complex (PDB ID: 6LU7)
The worldwide spread of COVID-19 (new coronavirus found in 2019) is an emergent issue
to be tackled. In fact, a great amount of works in various fields have been made in a rather …
to be tackled. In fact, a great amount of works in various fields have been made in a rather …
Prediction of binding pose and affinity of Nelfinavir, a SARS-CoV-2 main protease repositioned drug, by combining docking, molecular dynamics, and fragment …
A novel in silico drug design procedure is described targeting the Main protease (Mpro) of
the SARS-CoV-2 virus. The procedure combines molecular docking, molecular dynamics …
the SARS-CoV-2 virus. The procedure combines molecular docking, molecular dynamics …
Fragment molecular orbital-based variational quantum eigensolver for quantum chemistry in the age of quantum computing
Quantum computers offer significant potential for complex system analysis, yet their
application in large systems is hindered by limitations such as qubit availability and quantum …
application in large systems is hindered by limitations such as qubit availability and quantum …
Molecular modeling, FTIR spectral characterization and mechanical properties of carbonated-hydroxyapatite prepared by mechanochemical synthesis
Nanocrystalline B-type carbonate substituted hydroxyapatite (B-CHA) powder has been
successively synthesized by mechanochemical method. The effect of milling times on the …
successively synthesized by mechanochemical method. The effect of milling times on the …
Surface hop** modeling of charge and energy transfer in active environments
An active environment is any atomic or molecular system changing a chromophore's
nonadiabatic dynamics compared to the isolated molecule. The action of the environment on …
nonadiabatic dynamics compared to the isolated molecule. The action of the environment on …
Application of quantum computing to biochemical systems: a look to the future
Chemistry is considered as one of the more promising applications to science of near-term
quantum computing. Recent work in transitioning classical algorithms to a quantum …
quantum computing. Recent work in transitioning classical algorithms to a quantum …
DMDA-PatA mediates RNA sequence-selective translation repression by anchoring eIF4A and DDX3 to GNG motifs
H Saito, Y Handa, M Chen… - Nature …, 2024 - nature.com
Small-molecule compounds that elicit mRNA-selective translation repression have attracted
interest due to their potential for expansion of druggable space. However, only a limited …
interest due to their potential for expansion of druggable space. However, only a limited …