Works matching IS 01928651 AND DT 2011 AND VI 32 AND IP 13

Results: 20

Importance of CH/π hydrogen bonds in recognition of the core motif in proline-recognition domains: An Ab initio fragment molecular orbital study.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 13, p. 2774, doi. 10.1002/jcc.21857

By:

Ozawa, Tomonaga;
Okazaki, Kosuke;
Kitaura, Kazuo

Publication type:

Article

A comparison of neighbor search algorithms for large rigid molecules.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 13, p. 2865, doi. 10.1002/jcc.21868

By:

Artemova, Svetlana;
Grudinin, Sergei;
Redon, Stephane

Publication type:

Article

MyMolDB: A micromolecular database solution with open source and free components.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 13, p. 2942, doi. 10.1002/jcc.21874

By:

Xia, Bing;
Tai, Zheng-Fu;
Gu, Yu-Cheng;
Li, Bang-Jing;
Ding, Li-Sheng;
Zhou, Yan

Publication type:

Article

Reaction rate of propene pyrolysis.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 13, p. 2745, doi. 10.1002/jcc.21854

By:

Han, Peipei;
Su, Kehe;
Liu, Yan;
Wang, Yanli;
Wang, Xin;
Zeng, Qingfeng;
Cheng, Laifei;
Zhang, Litong

Publication type:

Article

The effect of polarization on multiple hydrogen-bond formation in models of self-assembling materials.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 13, p. 2890, doi. 10.1002/jcc.21870

By:

Chen, Yung-Fou;
Dannenberg, J. J.

Publication type:

Article

Optimal scaling factors for CM1 and CM3 atomic charges in RM1-based aqueous simulations.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 13, p. 2836, doi. 10.1002/jcc.21863

By:

Vilseck, Jonah Z.;
Sambasivarao, Somisetti V.;
Acevedo, Orlando

Publication type:

Article

Ab initio molecular dynamics of protonated water clusters by integrated multicenter molecular-orbital method.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 13, p. 2902, doi. 10.1002/jcc.21875

By:

Udagawa, Taro;
Sakai, Shogo

Publication type:

Article

Computational protocols for prediction of solute NMR relative chemical shifts. A case study of L-tryptophan in aqueous solution.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 13, p. 2853, doi. 10.1002/jcc.21867

By:

Eriksen, Janus J.;
Olsen, Jógvan Magnus H.;
Aidas, Kȩstutis;
Ågren, Hans;
Mikkelsen, Kurt V.;
Kongsted, Jacob

Publication type:

Article

Rapid evaluation of the binding energies between peptide amide and DNA base.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 13, p. 2765, doi. 10.1002/jcc.21856

By:

Li, Yang;
Wang, Chang-Sheng

Publication type:

Article

Two-level hierarchical parallelization of second-order Møller-plesset perturbation calculations in divide-and-conquer method.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 13, p. 2756, doi. 10.1002/jcc.21855

By:

Katouda, Michio;
Kobayashi, Masato;
Nakai, Hiromi;
Nagase, Shigeru

Publication type:

Article

Is the spin-orbit coupling important in the prediction of the 51V hyperfine coupling constants of VIVO2+ species? ORCA versus Gaussian performance and biological applications.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 13, p. 2822, doi. 10.1002/jcc.21862

By:

Micera, Giovanni;
Garribba, Eugenio

Publication type:

Article

Molecular dynamics simulation reveals structural and thermodynamic features of kinase activation by cancer mutations within the epidermal growth factor receptor.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 13, p. 2843, doi. 10.1002/jcc.21866

By:

Wan, Shunzhou;
Coveney, Peter V.

Publication type:

Article

Molecular modeling study of checkpoint kinase 1 inhibitors by multiple docking strategies and prime/MM-GBSA calculation.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 13, p. 2800, doi. 10.1002/jcc.21859

By:

Du, Juan;
Sun, Huijun;
Xi, Lili;
Li, Jiazhong;
Yang, Ying;
Liu, Huanxiang;
Yao, Xiaojun

Publication type:

Article

GPU-accelerated atom and dynamic bond visualization using hyperballs: A unified algorithm for balls, sticks, and hyperboloids.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 13, p. 2924, doi. 10.1002/jcc.21861

By:

Chavent, Matthieu;
Vanel, Antoine;
Tek, Alex;
Levy, Bruno;
Robert, Sophie;
Raffin, Bruno;
Baaden, Marc

Publication type:

Article

Counterpoise correction is not useful for short and Van der Waals distances but may be useful at long range.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 13, p. 2896, doi. 10.1002/jcc.21872

By:

Sheng, Xiao Wei;
Mentel, Lukasz;
Gritsenko, Oleg V.;
Baerends, Evert Jan

Publication type:

Article

Surveying implicit solvent models for estimating small molecule absolute hydration free energies.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 13, p. 2909, doi. 10.1002/jcc.21876

By:

Knight, Jennifer L.;
Brooks, Charles L.

Publication type:

Article

DockoMatic: Automated peptide analog creation for high throughput virtual screening.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 13, p. 2936, doi. 10.1002/jcc.21864

By:

Jacob, Reed B.;
Bullock, Casey W.;
Andersen, Tim;
McDougal, Owen M.

Publication type:

Article

Discrepancy in the near-solute electric dipole moment calculated from the electric field.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 13, p. 2783, doi. 10.1002/jcc.21858

By:

Yang, Pei-Kun

Publication type:

Article

Toward a computational tool predicting the stereochemical outcome of asymmetric reactions: Development of the molecular mechanics-based program ACE and application to asymmetric epoxidation reactions.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 13, p. 2878, doi. 10.1002/jcc.21869

By:

Weill, Nathanael;
Corbeil, Christopher R.;
De Schutter, Joris W.;
Moitessier, Nicolas

Publication type:

Article

Ab Initio prediction of protein-ligand binding structures by replica-exchange umbrella sampling simulations.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 13, p. 2810, doi. 10.1002/jcc.21860

By:

Kokubo, Hironori;
Tanaka, Toshimasa;
Okamoto, Yuko

Publication type:

Article