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Works matching IS 01928651 AND DT 2022 AND VI 43 AND IP 9

Results: 7

1

Identification of novel inhibitors for Prp protein of Mycobacterium tuberculosis by structure based drug design, and molecular dynamics simulations.

Published in:

Journal of Computational Chemistry, 2022, v. 43, n. 9, p. 619, doi. 10.1002/jcc.26823

By:

Rajasekhar, Sreerama;
Das, Soumyadip;
Karuppasamy, Ramanathan;
Musuvathi Motilal, Balamurali;
Chanda, Kaushik

Publication type:

Article

2

Guide to tuning the chalcone molecular properties based on the push‐pull effect energy scale created via the molecular tailoring approach.

Published in:

Journal of Computational Chemistry, 2022, v. 43, n. 9, p. 631, doi. 10.1002/jcc.26827

By:

Afonin, Andrei V.;
Rusinska‐Roszak, Danuta

Publication type:

Article

3

The influence of tetrel bonds on the acidities of group 14 tetrafluoride ‐ inorganic acid complexes.

Published in:: Journal of Computational Chemistry, 2022, v. 43, n. 9, p. 611, doi. 10.1002/jcc.26822
Publication type:: Article

4

Search for transition states with external forces.

Published in:

Journal of Computational Chemistry, 2022, v. 43, n. 9, p. 598, doi. 10.1002/jcc.26821

By:

Brzyska, Agnieszka;
Wolinski, Krzysztof

Publication type:

Article

5

Improving the scaling and performance of multiple time stepping‐based molecular dynamics with hybrid density functionals.

Published in:

Journal of Computational Chemistry, 2022, v. 43, n. 9, p. 588, doi. 10.1002/jcc.26816

By:

Mandal, Sagarmoy;
Kar, Ritama;
Klöffel, Tobias;
Meyer, Bernd;
Nair, Nisanth N.

Publication type:

Article

6

Issue Information.

Published in:: Journal of Computational Chemistry, 2022, v. 43, n. 9, p. 583, doi. 10.1002/jcc.26595
Publication type:: Article

7

Simultaneous parametrization of torsional and third‐neighbor interaction terms in force‐field development: The LLS‐SC algorithm.

Published in:

Journal of Computational Chemistry, 2022, v. 43, n. 9, p. 644, doi. 10.1002/jcc.26819

By:

Gonçalves, Yan M. H.;
Kashefolgheta, Sadra;
Oliveira, Marina P.;
Hünenberger, Philippe H.;
Horta, Bruno A. C.

Publication type:

Article