Works matching IS 0920654X AND DT 2017 AND VI 31 AND IP 7

Results: 7

Multiple receptor-ligand based pharmacophore modeling and molecular docking to screen the selective inhibitors of matrix metalloproteinase-9 from natural products.

Published in:

Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 7, p. 625, doi. 10.1007/s10822-017-0028-3

By:

Gao, Qi;
Wang, Yijun;
Hou, Jiaying;
Yao, Qizheng;
Zhang, Ji

Publication type:

Article

Structural insight into the role of Gln293Met mutation on the Peloruside A/Laulimalide association with αβ-tubulin from molecular dynamics simulations, binding free energy calculations and weak interactions analysis.

Published in:

Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 7, p. 643, doi. 10.1007/s10822-017-0029-2

By:

Zúñiga, Matías;
Alderete, Joel;
Jaña, Gonzalo;
Jiménez, Verónica

Publication type:

Article

GalaxyDock BP2 score: a hybrid scoring function for accurate protein-ligand docking.

Published in:

Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 7, p. 653, doi. 10.1007/s10822-017-0030-9

By:

Baek, Minkyung;
Shin, Woong-Hee;
Chung, Hwan;
Seok, Chaok

Publication type:

Article

ExcelAutomat: a tool for systematic processing of files as applied to quantum chemical calculations.

Published in:

Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 7, p. 667, doi. 10.1007/s10822-017-0031-8

By:

Laloo, Jalal;
Laloo, Nassirah;
Rhyman, Lydia;
Ramasami, Ponnadurai

Publication type:

Article

Is scaffold hopping a reliable indicator for the ability of computational methods to identify structurally diverse active compounds?

Published in:

Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 7, p. 603, doi. 10.1007/s10822-017-0032-7

By:

Dimova, Dilyana;
Bajorath, Jürgen

Publication type:

Article

New insights into human farnesyl pyrophosphate synthase inhibition by second-generation bisphosphonate drugs.

Published in:

Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 7, p. 675, doi. 10.1007/s10822-017-0034-5

By:

Fernández, D.;
Ramis, R.;
Ortega-Castro, J.;
Casasnovas, R.;
Vilanova, B.;
Frau, J.

Publication type:

Article

A critical assessment of finite element modeling approach for protein dynamics.

Published in:

Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 7, p. 609, doi. 10.1007/s10822-017-0027-4

By:

Yun, Giseok;
Kim, Jaehoon;
Kim, Do-Nyun

Publication type:

Article