Works matching IS 01928651 AND DT 2011 AND VI 32 AND IP 7

Results: 29

IBIsCO: A molecular dynamics simulation package for coarse-grained simulation.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 7, p. 1475, doi. 10.1002/jcc.21717

By:

Karimi-Varzaneh, Hossein Ali;
Qian, Hu-Jun;
Chen, Xiaoyu;
Carbone, Paola;
Müller-Plathe, Florian

Publication type:

Article

Cyclooctatetraene dianion-an artifact?

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 7, p. 1441, doi. 10.1002/jcc.21730

By:

Dominikowska, Justyna;
Palusiak, Marcin

Publication type:

Article

In silico prediction of deleterious single amino acid polymorphisms from amino acid sequence.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 7, p. 1211, doi. 10.1002/jcc.21701

By:

Li, Shuyan;
Xi, Lili;
Li, Jiazhong;
Wang, Chengqi;
Lei, Beilei;
Shen, Yulin;
Liu, Huanxiang;
Yao, Xiaojun;
Li, Biao

Publication type:

Article

Efficiency of alchemical free energy simulations. II. Improvements for thermodynamic integration.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 7, p. 1320, doi. 10.1002/jcc.21712

By:

Bruckner, Stefan;
Boresch, Stefan

Publication type:

Article

Bringing about matrix sparsity in linear-scaling electronic structure calculations.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 7, p. 1411, doi. 10.1002/jcc.21723

By:

Rubensson, Emanuel H.;
Rudberg, Elias

Publication type:

Article

First-principles investigation of A-B intersite charge transfer and correlated electrical and magnetic properties in BiCu.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 7, p. 1235, doi. 10.1002/jcc.21704

By:

Li, Hongping;
Lv, Shuhui;
Liu, Xiaojuan;
Meng, Jian

Publication type:

Article

A theoretical investigation on optimal structures of ethane clusters (C.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 7, p. 1345, doi. 10.1002/jcc.21715

By:

Takeuchi, Hiroshi

Publication type:

Article

Combination of the CHARMM27 force field with united-atom lipid force fields.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 7, p. 1400, doi. 10.1002/jcc.21726

By:

Sapay, Nicolas;
Tieleman, D. Peter

Publication type:

Article

Competitive diamond-like and endohedral fullerene structures of Si.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 7, p. 1271, doi. 10.1002/jcc.21708

By:

Zhao, Li-Zhen;
Su, Wan-Sheng;
Lu, Wen-Cai;
Wang, C. Z.;
Ho, K. M.

Publication type:

Article

Density functional study of structural, electronic, and optical properties of small bimetallic ruthenium-copper clusters.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 7, p. 1241, doi. 10.1002/jcc.21705

By:

Karagiannis, Efstathios E.;
Kefalidis, Christos E.;
Petrakopoulou, Ioanna;
Tsipis, Constantinos A.

Publication type:

Article

Protein structure predictions by parallel simulated annealing molecular dynamics using genetic crossover.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 7, p. 1353, doi. 10.1002/jcc.21716

By:

Sakae, Yoshitake;
Hiroyasu, Tomoyuki;
Miki, Mitsunori;
Okamoto, Yuko

Publication type:

Article

Analyzing the robustness of the MM/PBSA free energy calculation method: Application to DNA conformational transitions.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 7, p. 1431, doi. 10.1002/jcc.21727

By:

Brice, Allyn R.;
Dominy, Brian N.

Publication type:

Article

Electronic ground states and vibrational frequency shifts of diatomic ligands in heme adducts.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 7, p. 1279, doi. 10.1002/jcc.21709

By:

Liu, Yang;
Sun, Huai

Publication type:

Article

Effect of native defects and Co doping on ferromagnetism in HfO.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 7, p. 1298, doi. 10.1002/jcc.21711

By:

Han, Chong;
Yan, Shi-Shen;
Lin, Xue-Ling;
Hu, Shu-Jun;
Zhao, Ming-Wen;
Yao, Xin-Xin;
Chen, Yan-Xue;
Liu, Guo-Lei;
Mei, Liang-Mo

Publication type:

Article

Consideration of data load time on modern processors for the Verlet table and linked-cell algorithms.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 7, p. 1386, doi. 10.1002/jcc.21722

By:

Fomin, Eduard S.

Publication type:

Article

O( NlogN) Continuous electrostatics method for fast calculation of solvation energies of biomolecules.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 7, p. 1368, doi. 10.1002/jcc.21719

By:

Fedichev, P. O.;
Getmantsev, E. G.;
Menshikov, L. I.

Publication type:

Article

Effect of the damping function in dispersion corrected density functional theory.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 7, p. 1456, doi. 10.1002/jcc.21759

By:

Grimme, Stefan;
Ehrlich, Stephan;
Goerigk, Lars

Publication type:

Article

Theory for trivial trajectory parallelization of multicanonical molecular dynamics and application to a polypeptide in water.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 7, p. 1286, doi. 10.1002/jcc.21710

By:

Ikebe, Jinzen;
Umezawa, Koji;
Kamiya, Narutoshi;
Sugihara, Takanori;
Yonezawa, Yasushige;
Takano, Yu;
Nakamura, Haruki;
Higo, Junichi

Publication type:

Article

Composition-induced structural transitions in mixed Lennard-Jones clusters: Global reparametrization and optimization.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 7, p. 1377, doi. 10.1002/jcc.21721

By:

Dieterich, Johannes M.;
Hartke, Bernd

Publication type:

Article

On easy implementation of a variant of the replica exchange with solute tempering in GROMACS.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 7, p. 1228, doi. 10.1002/jcc.21703

By:

Terakawa, Tsuyoshi;
Kameda, Tomoshi;
Takada, Shoji

Publication type:

Article

Polarizable protein packing.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 7, p. 1334, doi. 10.1002/jcc.21714

By:

Ng, Albert H.;
Snow, Christopher D.

Publication type:

Article

Theoretical mechanistic study on the reaction of CN radical with HNCN.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 7, p. 1449, doi. 10.1002/jcc.21736

By:

Wu, Nan-Nan;
He, Chao-Zheng;
Duan, Xue-Mei;
Liu, Jing-Yao

Publication type:

Article

PaDEL-descriptor: An open source software to calculate molecular descriptors and fingerprints.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 7, p. 1466, doi. 10.1002/jcc.21707

By:

Yap, Chun Wei

Publication type:

Article

Reexamination of the π-bond strengths within H.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 7, p. 1361, doi. 10.1002/jcc.21718

By:

Chen, Jun-Xian;
Kim, Chang Kon;
Lee, Hai Whang;
Xue, Ying;
Kim, Chan Kyung

Publication type:

Article

Web servers and services for electrostatics calculations with APBS and PDB2PQR.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 7, p. 1488, doi. 10.1002/jcc.21720

By:

Unni, Samir;
Huang, Yong;
Hanson, Robert M.;
Tobias, Malcolm;
Krishnan, Sriram;
Li, Wilfred W.;
Nielsen, Jens E.;
Baker, Nathan A.

Publication type:

Article

The charge-transfer states in a stacked nucleobase dimer complex: A benchmark study.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 7, p. 1217, doi. 10.1002/jcc.21702

By:

Aquino, Adélia J. A.;
Nachtigallova, Dana;
Hobza, Pavel;
Truhlar, Donald G.;
Hättig, Christof;
Lischka, Hans

Publication type:

Article

Efficiency of alchemical free energy simulations. I. A practical comparison of the exponential formula, thermodynamic integration, and Bennett's acceptance ratio method.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 7, p. 1303, doi. 10.1002/jcc.21713

By:

Bruckner, Stefan;
Boresch, Stefan

Publication type:

Article

Sensitivity analysis and uncertainty calculation for dispersion corrected density functional theory.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 7, p. 1424, doi. 10.1002/jcc.21724

By:

Hanke, Felix

Publication type:

Article

Fast calculation of DNMR spectra on CUDA-enabled graphics card.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 7, p. 1262, doi. 10.1002/jcc.21706

By:

Szalay, Zsófia;
Rohonczy, János

Publication type:

Article