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Works matching IS 01928651 AND DT 2023 AND VI 44 AND IP 17

Results: 6

1

Confining CO<sub>2</sub> inside sI clathrate‐hydrates: The impact of the CO<sub>2</sub>–water interaction on quantized dynamics.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 17, p. 1587, doi. 10.1002/jcc.27110

By:

Valdés, Álvaro;
Cabrera‐Ramírez, Adriana;
Prosmiti, Rita

Publication type:

Article

2

On the axial chirality of leucoindigo.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 17, p. 1578, doi. 10.1002/jcc.27109

By:

Pagola, G. I.;
Provasi, P. F.;
Ferraro, M. B.;
Lazzeretti, P.

Publication type:

Article

3

All‐atom simulations of the trimeric spike protein of SARS‐CoV‐2 in aqueous medium: Nature of interactions, conformational stability and free energy diagrams for conformational transition of the protein.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 17, p. 1560, doi. 10.1002/jcc.27108

By:

Panthi, Bhavana;
Dutta, Saheb;
Chandra, Amalendu

Publication type:

Article

4

Hydrogen bonds of OCNH motif in rings in drugs: A molecular electrostatic potential analysis.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 17, p. 1550, doi. 10.1002/jcc.27107

By:

Haritha, Mambatta;
Suresh, Cherumuttathu H.

Publication type:

Article

5

EPISOL: A software package with expanded functions to perform 3D‐RISM calculations for the solvation of chemical and biological molecules.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 17, p. 1536, doi. 10.1002/jcc.27088

By:

Cao, Siqin;
Kalin, Michael L.;
Huang, Xuhui

Publication type:

Article

6

Issue Information.

Published in:: Journal of Computational Chemistry, 2023, v. 44, n. 17, p. 1531, doi. 10.1002/jcc.26911
Publication type:: Article