Works matching IS 17590876 AND DT 2011 AND VI 1 AND IP 5

Results: 15

GROMACS-the road ahead.

Published in:

WIREs: Computational Molecular Science, 2011, v. 1, n. 5, p. 710, doi. 10.1002/wcms.50

By:

van der Spoel, David;
Hess, Berk

Publication type:

Article

Polarization effects in molecular interactions.

Published in:

WIREs: Computational Molecular Science, 2011, v. 1, n. 5, p. 844, doi. 10.1002/wcms.32

By:

Luque, F. Javier;
Dehez, François;
Chipot, Christophe;
Orozco, Modesto

Publication type:

Article

First-principles prediction of acidities in the gas and solution phase.

Published in:

WIREs: Computational Molecular Science, 2011, v. 1, n. 5, p. 649, doi. 10.1002/wcms.43

By:

Ho, Junming;
Coote, Michelle L.

Publication type:

Article

Selected features of the polarizable continuum model for the representation of solvation.

Published in:

WIREs: Computational Molecular Science, 2011, v. 1, n. 5, p. 855, doi. 10.1002/wcms.54

By:

Tomasi, Jacopo

Publication type:

Article

Metadynamics.

Published in:

WIREs: Computational Molecular Science, 2011, v. 1, n. 5, p. 826, doi. 10.1002/wcms.31

By:

Barducci, Alessandro;
Bonomi, Massimiliano;
Parrinello, Michele

Publication type:

Article

Algorithms for chemoinformatics.

Published in:

WIREs: Computational Molecular Science, 2011, v. 1, n. 5, p. 716, doi. 10.1002/wcms.42

By:

Brown, Nathan

Publication type:

Article

Hydrocarbon σ-radical cations.

Published in:

WIREs: Computational Molecular Science, 2011, v. 1, n. 5, p. 661, doi. 10.1002/wcms.24

By:

Shubina, Tatyana E.;
Fokin, Andrey A.

Publication type:

Article

The evolution of the RCSB Protein Data Bank website.

Published in:

WIREs: Computational Molecular Science, 2011, v. 1, n. 5, p. 782, doi. 10.1002/wcms.57

By:

Bourne, Philip E.;
Beran, Bojan;
Bi, Chunxiao;
Bluhm, Wolfgang F.;
Dimitropoulos, Dimitris;
Feng, Zukang;
Goodsell, David S.;
Prlić, Andreas;
B. Quinn, Gregory;
W. Rose, Peter;
Westbrook, John;
Yukich, Benjamin;
Young, Jasmine;
Zardecki, Christine;
Berman, Helen M.

Publication type:

Article

Chemical patent information systems.

Published in:

WIREs: Computational Molecular Science, 2011, v. 1, n. 5, p. 727, doi. 10.1002/wcms.41

By:

Downs, Geoffrey M.;
Barnard, John M.

Publication type:

Article

Understanding drug-likeness.

Published in:

WIREs: Computational Molecular Science, 2011, v. 1, n. 5, p. 760, doi. 10.1002/wcms.52

By:

Ursu, Oleg;
Rayan, Anwar;
Goldblum, Amiram;
Oprea, Tudor I.

Publication type:

Article

Geometry optimization.

Published in:

WIREs: Computational Molecular Science, 2011, v. 1, n. 5, p. 790, doi. 10.1002/wcms.34

By:

Schlegel, H. Bernhard

Publication type:

Article

Prediction of protein binding sites and hot spots.

Published in:

WIREs: Computational Molecular Science, 2011, v. 1, n. 5, p. 680, doi. 10.1002/wcms.45

By:

Fernández-Recio, Juan

Publication type:

Article

The COSMO and COSMO-RS solvation models.

Published in:

WIREs: Computational Molecular Science, 2011, v. 1, n. 5, p. 699, doi. 10.1002/wcms.56

By:

Klamt, Andreas

Publication type:

Article

Enabling future drug discovery by de novo design.

Published in:

WIREs: Computational Molecular Science, 2011, v. 1, n. 5, p. 742, doi. 10.1002/wcms.49

By:

Hartenfeller, Markus;
Schneider, Gisbert

Publication type:

Article

G n theory.

Published in:

WIREs: Computational Molecular Science, 2011, v. 1, n. 5, p. 810, doi. 10.1002/wcms.59

By:

Curtiss, Larry A.;
Redfern, Paul C.;
Raghavachari, Krishnan

Publication type:

Article