Works matching IS 01928651 AND DT 2013 AND VI 34 AND IP 30

Results: 10

Atomistic understanding of the C·T mismatched DNA base pair tautomerization via the DPT: QM and QTAIM computational approaches.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 30, p. 2577, doi. 10.1002/jcc.23412

By:

Brovarets', Ol'ha O.;
Hovorun, Dmytro M.

Publication type:

Article

Two-dimensional replica-exchange method for predicting protein-ligand binding structures.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 30, p. 2601, doi. 10.1002/jcc.23427

By:

Kokubo, Hironori;
Tanaka, Toshimasa;
Okamoto, Yuko

Publication type:

Article

Cover Image, Volume 34, Issue 30.

Published in:: Journal of Computational Chemistry, 2013, v. 34, n. 30, p. i, doi. 10.1002/jcc.23467
Publication type:: Article

GalaxyDock2: Protein-ligand docking using beta-complex and global optimization.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 30, p. 2647, doi. 10.1002/jcc.23438

By:

Shin, Woong‐Hee;
Kim, Jae‐Kwan;
Kim, Deok‐Soo;
Seok, Chaok

Publication type:

Article

Splitting multiple bonds: A comparison of methodologies on the accuracy of bond dissociation energies.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 30, p. 2625, doi. 10.1002/jcc.23433

By:

Robinson, David

Publication type:

Article

HomoSAR: Bridging comparative protein modeling with quantitative structural activity relationship to design new peptides.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 30, p. 2635, doi. 10.1002/jcc.23436

By:

Borkar, Mahesh R.;
Pissurlenkar, Raghuvir R. S.;
Coutinho, Evans C.

Publication type:

Article

Molecular dynamics simulation of benzene in graphite and amorphous carbon slit pores.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 30, p. 2615, doi. 10.1002/jcc.23429

By:

Fomin, Yu. D.

Publication type:

Article

Stochastic structure determination for conformationally flexible heterogenous molecular clusters: Application to ionic liquids.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 30, p. 2591, doi. 10.1002/jcc.23420

By:

Addicoat, Matthew A.;
Fukuoka, Syou;
Page, Alister J.;
Irle, Stephan

Publication type:

Article

A new module for constrained multi-fragment geometry optimization in internal coordinates implemented in the MOLCAS package.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 30, p. 2657, doi. 10.1002/jcc.23428

By:

Vysotskiy, Victor P.;
Boström, Jonas;
Veryazov, Valera

Publication type:

Article

Cover Image, Volume 34, Issue 30.

Published in:: Journal of Computational Chemistry, 2013, v. 34, n. 30, p. iii, doi. 10.1002/jcc.23467
Publication type:: Article