Results 161 to 170 of about 33,646 (219)

Large language models in healthcare quality management: a European perspective on process automation and compliance. [PDF]

Front Digit Health
Knott M, Krebs M, Kerscher A.
europepmc   +1 more source

Building and Sustaining Open-Source Medical Device Projects. [PDF]

IEEE Trans Biomed Eng
Baldwin A, Elyahoodayan S, Gunalan P, Pikov V, Meng E.   +4 more
europepmc   +1 more source

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A comparison between QM/MM and QM/QM based fitting of condensed-phase atomic polarizabilities

Phys. Chem. Chem. Phys., 2014
Condensed-phase polarizabilities were evaluated for a solute in the presence of a QM treated solvent (using the frozen-density embedding method), and compared to results for a solute surrounded by MM solvent point charges. In this way, the effects of solute–solvent Pauli repulsion on solute polarizabilities could be estimated.
Vosmeer, C.R., Kiewisch, K., Keijzer, K., Visscher, L., Geerke, D.P.   +4 more
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Multicentred QM/QM methods for overlapping model systems

Molecular Physics, 2005
An improved, more general method for performing multicentred integrated QM/QM calculations is presented. The new approach allows the multicentred approximation to be extended to overlapping model systems, removing a significant limitation of the original approach.
Brian W. Hopkins, Gregory S. Tschumper *
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QM/QM′ Direct Molecular Dynamics of Water-Accelerated Diels–Alder Reaction

The Journal of Physical Chemistry B, 2016
A QM/QM' direct molecular dynamics study of a water-accelerated Diels-Alder reaction in aqueous solution is reported. Cyclopentadiene and methyl vinyl ketone are known to react faster in water than in nonpolar solvents. We have explored how polarization of water molecules afforded by PM3 influences the nature of the transition state, and the reaction ...
Fengjiao, Liu, Zhongyue, Yang, Ye, Mei, K N, Houk   +3 more
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Polarizable Density Embedding: A New QM/QM/MM-Based Computational Strategy

The Journal of Physical Chemistry A, 2015
We present a new QM/QM/MM-based model for calculating molecular properties and excited states of solute-solvent systems. We denote this new approach the polarizable density embedding (PDE) model, and it represents an extension of our previously developed polarizable embedding (PE) strategy.
Jógvan Magnus Haugaard Olsen, Casper Steinmann, Kenneth Ruud, Jacob Kongsted   +3 more
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Transketolase: Mechanistic aspects from QM and QM/MM investigations

Transketolase (TK) is a pivotal enzyme of living systems metabolism, catalyzing the transfer of two-carbon units between substrates, like pentose phosphates in pentose phosphate pathway. Due to its central activity and involvement in biologically relevant routes, the inhibition of transketolase is object of interest for new therapeutics to contrast ...
Dodaro A., Prejano M., Medina F. E., Russo N., Marino T.   +4 more
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Scalable QM-in-QM Embedding Framework in FHI-aims

Multiscale embedding techniques provide an optimal balance of high accuracy and computational efficiency for modeling extended materials. These methods focus on highly precise calculations for a small cluster subsystem, such as a catalytically active surface site, extracted from a larger system like a metal surface, while utilizing more efficient ...
De Chavez, Danjo, Koczor-Benda, Zsuzsanna, Maurer, Reinhard   +2 more
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AM≤QM

Mathematics Magazine, 2022
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