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Works matching IS 01928651 AND DT 2022 AND VI 43 AND IP 18

Results: 6

1

Accelerating the 3D reference interaction site model theory of molecular solvation with treecode summation and cut‐offs.

Published in:

Journal of Computational Chemistry, 2022, v. 43, n. 18, p. 1251, doi. 10.1002/jcc.26889

By:

Wilson, Leighton;
Krasny, Robert;
Luchko, Tyler

Publication type:

Article

2

Mechanistic insights of key host proteins and potential repurposed inhibitors regulating SARS‐CoV‐2 pathway.

Published in:

Journal of Computational Chemistry, 2022, v. 43, n. 18, p. 1237, doi. 10.1002/jcc.26888

By:

Pramanik, Debabrata;
Pawar, Aiswarya B.;
Roy, Sudip;
Singh, Jayant Kumar

Publication type:

Article

3

Simulation studies of polypeptoids using replica exchange with dynamical scaling and dihedral biasing.

Published in:

Journal of Computational Chemistry, 2022, v. 43, n. 18, p. 1229, doi. 10.1002/jcc.26887

By:

Raubenolt, Bryan A.;
Rick, Steven W.

Publication type:

Article

4

Mechanistic aspects of the synthesis of seven‐membered internal nitronates via stepwise [4 + 3] cycloaddition involving conjugated nitroalkenes: Molecular Electron Density Theory computational study.

Published in:

Journal of Computational Chemistry, 2022, v. 43, n. 18, p. 1221, doi. 10.1002/jcc.26885

By:

Kącka‐Zych, Agnieszka;
Jasiński, Radomir

Publication type:

Article

5

The physical nature of the ultrashort spike–ring interaction in iron maiden molecules.

Published in:: Journal of Computational Chemistry, 2022, v. 43, n. 18, p. 1206, doi. 10.1002/jcc.26879
Publication type:: Article

6

Issue Information.

Published in:: Journal of Computational Chemistry, 2022, v. 43, n. 18, p. 1201, doi. 10.1002/jcc.26631
Publication type:: Article