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Works matching IS 0920654X AND DT 2023 AND VI 37 AND IP 1

Results: 4

1

Evaluation of interactions between the hepatitis C virus NS3/4A and sulfonamidobenzamide based molecules using molecular docking, molecular dynamics simulations and binding free energy calculations.

Published in:

Journal of Computer-Aided Molecular Design, 2023, v. 37, n. 1, p. 53, doi. 10.1007/s10822-022-00490-1

By:

Ren, Jinhong;
Vaid, Tasneem M.;
Lee, Hyun;
Ojeda, Isabel;
Johnson, Michael E.

Publication type:

Article

2

Molecular and thermodynamic insights into interfacial interactions between collagen and cellulose investigated by molecular dynamics simulation and umbrella sampling.

Published in:

Journal of Computer-Aided Molecular Design, 2023, v. 37, n. 1, p. 39, doi. 10.1007/s10822-022-00489-8

By:

Ma, Huaiqin;
Shi, Qingwen;
Li, Xuhua;
Ren, Junli;
Wang, Yuhan;
Li, Zhijian;
Ning, Lulu

Publication type:

Article

3

Examining unsupervised ensemble learning using spectroscopy data of organic compounds.

Published in:

Journal of Computer-Aided Molecular Design, 2023, v. 37, n. 1, p. 17, doi. 10.1007/s10822-022-00488-9

By:

He, Kedan;
Massena, Djenerly G.

Publication type:

Article

4

Galileo: Three-dimensional searching in large combinatorial fragment spaces on the example of pharmacophores.

Published in:

Journal of Computer-Aided Molecular Design, 2023, v. 37, n. 1, p. 1, doi. 10.1007/s10822-022-00485-y

By:

Meyenburg, Christian;
Dolfus, Uschi;
Briem, Hans;
Rarey, Matthias

Publication type:

Article