Works matching IS 17590876 AND DT 2011 AND VI 1 AND IP 2

Results: 11

Similarity searching.

Published in:

WIREs: Computational Molecular Science, 2011, v. 1, n. 2, p. 260, doi. 10.1002/wcms.23

By:

Stumpfe, Dagmar;
Bajorath, Jürgen

Publication type:

Article

Mixed quantum mechanics and molecular mechanics methods: Looking inside proteins.

Published in:

WIREs: Computational Molecular Science, 2011, v. 1, n. 2, p. 315, doi. 10.1002/wcms.27

By:

Wallrapp, Frank H.;
Guallar, Victor

Publication type:

Article

Rotational barriers in alkanes.

Published in:

WIREs: Computational Molecular Science, 2011, v. 1, n. 2, p. 164, doi. 10.1002/wcms.22

By:

Mo, Yirong

Publication type:

Article

Low-resolution structural approaches to study biomolecular assemblies.

Published in:

WIREs: Computational Molecular Science, 2011, v. 1, n. 2, p. 283, doi. 10.1002/wcms.15

By:

Bernadó, Pau

Publication type:

Article

The electrostatic potential: an overview.

Published in:

WIREs: Computational Molecular Science, 2011, v. 1, n. 2, p. 153, doi. 10.1002/wcms.19

By:

Murray, Jane S.;
Politzer, Peter

Publication type:

Article

Columbus-a program system for advanced multireference theory calculations.

Published in:

WIREs: Computational Molecular Science, 2011, v. 1, n. 2, p. 191, doi. 10.1002/wcms.25

By:

Lischka, Hans;
Müller, Thomas;
Szalay, Péter G.;
Shavitt, Isaiah;
Pitzer, Russell M.;
Shepard, Ron

Publication type:

Article

Outstanding challenges in protein-ligand docking and structure-based virtual screening.

Published in:

WIREs: Computational Molecular Science, 2011, v. 1, n. 2, p. 229, doi. 10.1002/wcms.18

By:

Waszkowycz, Bohdan;
Clark, David E.;
Gancia, Emanuela

Publication type:

Article

Receptor flexibility in small-molecule docking calculations.

Published in:

WIREs: Computational Molecular Science, 2011, v. 1, n. 2, p. 298, doi. 10.1002/wcms.29

By:

Kokh, Daria B.;
Wade, Rebecca C.;
Wenzel, Wolfgang

Publication type:

Article

The Cope rearrangement-the first born of a great family.

Published in:

WIREs: Computational Molecular Science, 2011, v. 1, n. 2, p. 172, doi. 10.1002/wcms.17

By:

Graulich, Nicole

Publication type:

Article

Pseudopotentials and modelpotentials.

Published in:

WIREs: Computational Molecular Science, 2011, v. 1, n. 2, p. 200, doi. 10.1002/wcms.28

By:

Cao, Xiaoyan;
Dolg, Michael

Publication type:

Article

Density functional theory with London dispersion corrections.

Published in:

WIREs: Computational Molecular Science, 2011, v. 1, n. 2, p. 211, doi. 10.1002/wcms.30

By:

Grimme, Stefan

Publication type:

Article