Works matching IS 01928651 AND DT 2011 AND VI 32 AND IP 1

Results: 19

Gabedit-A graphical user interface for computational chemistry softwares.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 1, p. 174, doi. 10.1002/jcc.21600

By:

Allouche, Abdul-Rahman

Publication type:

Article

A CAS study on S-loss and O-loss dissociation mechanisms of the SO ion in the C, D, and E states.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 1, p. 142, doi. 10.1002/jcc.21611

By:

Meng, Qingyong;
Huang, Ming-Bao

Publication type:

Article

A large decoy set of protein-protein complexes produced by flexible docking.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 1, p. 106, doi. 10.1002/jcc.21604

By:

Launay, Guillaume;
Simonson, Thomas

Publication type:

Article

Inequivalence of substitution pairs in hydroxynaphthaldehyde: A theoretical measurement by intramolecular hydrogen bond strength, aromaticity, and excited-state intramolecular proton transfer reaction.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 1, p. 1, doi. 10.1002/jcc.21592

By:

Mahanta, Subrata;
Paul, Bijan Kumar;
Balia Singh, Rupashree;
Guchhait, Nikhil

Publication type:

Article

NUPACK: Analysis and design of nucleic acid systems.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 1, p. 170, doi. 10.1002/jcc.21596

By:

Zadeh, Joseph N.;
Steenberg, Conrad D.;
Bois, Justin S.;
Wolfe, Brian R.;
Pierce, Marshall B.;
Khan, Asif R.;
Dirks, Robert M.;
Pierce, Niles A.

Publication type:

Article

Hydrogen-bond networks in finite ice nanotubes.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 1, p. 99, doi. 10.1002/jcc.21603

By:

Tokmachev, A. M.;
Dronskowski, R.

Publication type:

Article

Comment on 'Fast determination of the optimal rotational matrix for macromolecular superpositions' [J. Comp. Chem. 31, 1561 (2010)].

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 1, p. 183, doi. 10.1002/jcc.21607

By:

Kneller, Gerald R.

Publication type:

Article

Homology modeling and molecular dynamics simulation studies of human type 1 3β-hydroxysteroid dehydrogenase: Toward the understanding of cofactor specificity.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 1, p. 33, doi. 10.1002/jcc.21595

By:

Zhao, Yongbing;
Xiao, Jingfa

Publication type:

Article

Deriving the phylogenetic information from some physicochemical properties of protein sequences computed.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 1, p. 70, doi. 10.1002/jcc.21599

By:

Chiu, Shih-Hau;
Chen, Chien-Chi;
Yuan, Gwo-Fang;
Lin, Thy-Hou

Publication type:

Article

Domain decomposition-based structural condensation of large protein structures for understanding their conformational dynamics.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 1, p. 161, doi. 10.1002/jcc.21613

By:

Kim, Jae In;
Na, Sungsoo;
Eom, Kilho

Publication type:

Article

Rapid communication reply to comment on: 'Fast determination of the optimal rotational matrix for macromolecular superpositions'.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 1, p. 185, doi. 10.1002/jcc.21606

By:

Liu, Pu;
Agrafiotis, Dimitris K.;
Theobald, Douglas L.

Publication type:

Article

Optimizing energy functions for protein-protein interface design.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 1, p. 23, doi. 10.1002/jcc.21594

By:

Sharabi, Oz;
Yanover, Chen;
Dekel, Ayelet;
Shifman, Julia M.

Publication type:

Article

Parallel implementation of γ-point pseudopotential plane-wave DFT with exact exchange.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 1, p. 54, doi. 10.1002/jcc.21598

By:

Bylaska, Eric J.;
Tsemekhman, Kiril;
Baden, Scott B.;
Weare, John H.;
Jonsson, Hannes

Publication type:

Article

Predicting the accuracy of protein-ligand docking on homology models.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 1, p. 81, doi. 10.1002/jcc.21601

By:

Bordogna, Annalisa;
Pandini, Alessandro;
Bonati, Laura

Publication type:

Article

Shape and size effects in π-π interactions: Face-to-face dimers.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 1, p. 152, doi. 10.1002/jcc.21612

By:

Zhang, Chaoyang

Publication type:

Article

Correlation between thermal conductivity and bond length alternation in carbon nanotubes: A combined reverse nonequilibrium molecular dynamics-Crystal orbital analysis.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 1, p. 121, doi. 10.1002/jcc.21605

By:

Alaghemandi, Mohammad;
Schulte, Joachim;
Leroy, Frédéric;
Müller-plathe, Florian;
Böhm, Michael C.

Publication type:

Article

From acetylene complexes to vinylidene structures: The GeCH system.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 1, p. 15, doi. 10.1002/jcc.21593

By:

Hao, Qiang;
Simmonett, Andrew C.;
Yamaguchi, Yukio;
Fang, De-Cai;
Schaefer, Henry F.

Publication type:

Article

Accurate estimation of solvation free energy using polynomial fitting techniques.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 1, p. 134, doi. 10.1002/jcc.21609

By:

Shyu, Conrad;
Ytreberg, F. Marty

Publication type:

Article

Isomerization of stilbene using enforced geometry optimization.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 1, p. 43, doi. 10.1002/jcc.21597

By:

Baker, Jon;
Wolinski, Krzysztof

Publication type:

Article