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Works matching IS 01928651 AND DT 2023 AND VI 44 AND IP 16

Results: 6

1

On the computation of frequency‐dependent molecular magnetizabilities via dynamical charge and current electron densities.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 16, p. 1517, doi. 10.1002/jcc.27106

By:

Summa, Francesco Ferdinando;
Zanasi, Riccardo;
Lazzeretti, Paolo

Publication type:

Article

2

Promising insights in parallel grid‐based algorithms for quantum chemical topology.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 16, p. 1505, doi. 10.1002/jcc.27105

By:

Chevreau, Hilaire;
Pilmé, Julien

Publication type:

Article

3

Development of machine learning models based on molecular fingerprints for selection of small molecule inhibitors against JAK2 protein.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 16, p. 1493, doi. 10.1002/jcc.27103

By:

Belenahalli Shekarappa, Sharath;
Kandagalla, Shivananda;
Lee, Julian

Publication type:

Article

4

Implementation of probe rheology simulation technique in atomistically detailed molecular dynamics simulations.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 16, p. 1484, doi. 10.1002/jcc.27099

By:

Nourian, Pouria;
Peters, Andrew J.

Publication type:

Article

5

Long‐time scale simulations of virus‐like particles from three human‐norovirus strains.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 16, p. 1470, doi. 10.1002/jcc.27087

By:

Lipska, Agnieszka G.;
Sieradzan, Adam K.;
Czaplewski, Cezary;
Lipińska, Andrea D.;
Ocetkiewicz, Krzysztof M.;
Proficz, Jerzy;
Czarnul, Paweł;
Krawczyk, Henryk;
Liwo, Adam

Publication type:

Article

6

Issue Information.

Published in:: Journal of Computational Chemistry, 2023, v. 44, n. 16, p. 1465, doi. 10.1002/jcc.26910
Publication type:: Article