Works matching IS 0920654X AND DT 2017 AND VI 31 AND IP 8

Results: 7

Application of a simple quantum chemical approach to ligand fragment scoring for Trypanosoma brucei pteridine reductase 1 inhibition.

Published in:

Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 8, p. 715, doi. 10.1007/s10822-017-0035-4

By:

Jedwabny, Wiktoria;
Panecka-Hofman, Joanna;
Dyguda-Kazimierowicz, Edyta;
Wade, Rebecca;
Sokalski, W.

Publication type:

Article

Revealing the importance of linkers in K-series oxime reactivators for tabun-inhibited AChE using quantum chemical, docking and SMD studies.

Published in:

Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 8, p. 729, doi. 10.1007/s10822-017-0036-3

By:

Ghosh, Shibaji;
Chandar, Nellore;
Jana, Kalyanashis;
Ganguly, Bishwajit

Publication type:

Article

Two-track virtual screening approach to identify both competitive and allosteric inhibitors of human small C-terminal domain phosphatase 1.

Published in:

Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 8, p. 743, doi. 10.1007/s10822-017-0037-2

By:

Park, Hwangseo;
Lee, Hye;
Ku, Bonsu;
Lee, Sang-Rae;
Kim, Seung

Publication type:

Article

Improving binding mode and binding affinity predictions of docking by ligand-based search of protein conformations: evaluation in D3R grand challenge 2015.

Published in:

Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 8, p. 689, doi. 10.1007/s10822-017-0038-1

By:

Xu, Xianjin;
Yan, Chengfei;
Zou, Xiaoqin

Publication type:

Article

Binding mode prediction and MD/MMPBSA-based free energy ranking for agonists of REV-ERBα/NCoR.

Published in:

Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 8, p. 755, doi. 10.1007/s10822-017-0040-7

By:

Westermaier, Yvonne;
Ruiz-Carmona, Sergio;
Theret, Isabelle;
Perron-Sierra, Françoise;
Poissonnet, Guillaume;
Dacquet, Catherine;
Boutin, Jean;
Ducrot, Pierre;
Barril, Xavier

Publication type:

Article

Erratum to: Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset.

Published in:

2017

By:

Shirts, Michael;
Klein, Christoph;
Swails, Jason;
Yin, Jian;
Gilson, Michael;
Mobley, David;
Case, David;
Zhong, Ellen

Publication type:

Erratum

Predictive cartography of metal binders using generative topographic mapping.

Published in:

Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 8, p. 701, doi. 10.1007/s10822-017-0033-6

By:

Baskin, Igor;
Solov'ev, Vitaly;
Bagatur'yants, Alexander;
Varnek, Alexandre

Publication type:

Article