Works matching IS 0920654X AND DT 2014 AND VI 28 AND IP 11

Results: 8

Visually impaired researchers get their hands on quantum chemistry: application to a computational study on the isomerization of a sterol.

Published in:

Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 11, p. 1057, doi. 10.1007/s10822-014-9782-7

By:

Lounnas, Valère;
Schaftenaar, Gijs;
Vriend, Gert;
Wedler, Henry;
Newman, Timothy;
Harrison, Jason;
Nepomuceno, Gabriella;
Pemberton, Ryan;
Tantillo, Dean

Publication type:

Article

AFAL: a web service for profiling amino acids surrounding ligands in proteins.

Published in:

Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 11, p. 1069, doi. 10.1007/s10822-014-9783-6

By:

Holmes, David;
Quatrini, Raquel;
Arenas-Salinas, Mauricio;
Ortega-Salazar, Samuel;
Gonzales-Nilo, Fernando;
Pohl, Ehmke

Publication type:

Article

A QM/MM study of the associative mechanism for the phosphorylation reaction catalyzed by protein kinase A and its D166A mutant.

Published in:

Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 11, p. 1077, doi. 10.1007/s10822-014-9786-3

By:

Pérez-Gallegos, Ayax;
Garcia-Viloca, Mireia;
González-Lafont, Àngels;
Lluch, José

Publication type:

Article

Exploring the dynamics and interaction of a full ErbB2 receptor and Trastuzumab-Fab antibody in a lipid bilayer model using Martini coarse-grained force field.

Published in:

Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 11, p. 1093, doi. 10.1007/s10822-014-9787-2

By:

Franco-Gonzalez, Juan;
Ramos, Javier;
Cruz, Victor;
Martinez-Salazar, Javier

Publication type:

Article

Structural insights into binding of small molecule inhibitors to Enhancer of Zeste Homolog 2.

Published in:

Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 11, p. 1109, doi. 10.1007/s10822-014-9788-1

By:

Kalinić, Marko;
Erić, Slavica;
Zloh, Mire

Publication type:

Article

Creating and virtually screening databases of fluorescently-labelled compounds for the discovery of target-specific molecular probes.

Published in:

Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 11, p. 1129, doi. 10.1007/s10822-014-9789-0

By:

Kamstra, Rhiannon;
Dadgar, Saedeh;
Wigg, John;
Floriano, Wely;
Chowdhury, Morshed;
Phenix, Christopher

Publication type:

Article

Identification of novel peroxisome proliferator-activated receptor-gamma (PPARγ) agonists using molecular modeling method.

Published in:

Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 11, p. 1143, doi. 10.1007/s10822-014-9791-6

By:

Wong, Fiona;
Sethi, Gautam;
Kumar, Alan;
Gee, Veronica;
Yap, Chun;
Ramachandran, Lalitha

Publication type:

Article

Count on kappa.

Published in:

Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 11, p. 1049, doi. 10.1007/s10822-014-9759-6

By:

Czodrowski, Paul

Publication type:

Article