Works matching IS 16102940 AND DT 2011 AND VI 17 AND IP 11

Results: 31

Microsolvation of aminoethanol: a study using DFT combined with QTAIM.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 2781, doi. 10.1007/s00894-011-0973-z

By:

Huang, Zhengguo;
Dai, Yumei;
Wang, Hongke;
Yu, Lei

Publication type:

Article

Theoretical study of isotope effects on the stereodynamics of H+HD and its isotopic variant D+HD.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 2797, doi. 10.1007/s00894-011-0961-3

By:

Chen, Junsheng;
Wang, Luoqiu

Publication type:

Article

Analysis of Bacillus anthracis nucleoside hydrolase via in silico docking with inhibitors and molecular dynamics simulation.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 2939, doi. 10.1007/s00894-011-0968-9

By:

Guimarães, Ana;
Oliveira, Aline;
Cunha, Elaine;
Ramalho, Teodorico;
França, Tanos

Publication type:

Article

The cooperativity between hydrogen and halogen bond in the XY···HNC···XY (X, Y = F, Cl, Br) complexes.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 2817, doi. 10.1007/s00894-011-0974-y

By:

Zhao, Qiang;
Feng, Dacheng;
Hao, Jingcheng

Publication type:

Article

Adsorption mechanism of single guanine and thymine on single-walled carbon nanotubes.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 2773, doi. 10.1007/s00894-010-0946-7

By:

Rajarajeswari, Muthusivarajan;
Iyakutti, Kombiah;
Kawazoe, Yoshiyuki

Publication type:

Article

From sequence to 3D structure of hyperbranched molecules: application to surface modified PAMAM dendrimers.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 2741, doi. 10.1007/s00894-011-0966-y

By:

Barata, Teresa;
Brocchini, Steve;
Teo, Ian;
Shaunak, Sunil;
Zloh, Mire

Publication type:

Article

Initial reactions of methyl-nitramine confined inside armchair (5,5) single-walled carbon nanotube.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 2751, doi. 10.1007/s00894-011-0967-x

By:

Wang, Luoxin;
Yi, Changhai;
Zou, Hantao;
Gan, Houlei;
Xu, Jie;
Xu, Weilin

Publication type:

Article

DFT investigation of the thermodynamics and mechanism of electrophilic chlorination and iodination of arenes.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 2759, doi. 10.1007/s00894-011-0964-0

By:

Filimonov, Victor;
Poleshchuk, Oleg;
Krasnokutskaya, Elena;
Frenking, Gernot

Publication type:

Article

Molecular dynamics simulations and binding free energy analysis of DNA minor groove complexes of curcumin.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 2805, doi. 10.1007/s00894-011-0954-2

By:

Koonammackal, Mathew;
Nellipparambil, Unnikrishnan;
Sudarsanakumar, Chellappanpillai

Publication type:

Article

Hydrogen bonds determine the structures of the ternary heterocyclic complexes CHO···2HF, CHN···2HF and CHS···2HF: density functional theory and topological calculations.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 2847, doi. 10.1007/s00894-011-0969-8

By:

Oliveira, Boaz;
Araújo, Regiane;
Carvalho, Antônio;
Ramos, Mozart

Publication type:

Article

In silico screening for antibiotic escort molecules to overcome efflux.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 2863, doi. 10.1007/s00894-011-0978-7

By:

Rahman, Sheikh;
Simovic, Ivana;
Gibbons, Simon;
Zloh, Mire

Publication type:

Article

Graphene-based pressure nano-sensors.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 2825, doi. 10.1007/s00894-011-0972-0

By:

Sorkin, Viacheslav;
Zhang, Yong

Publication type:

Article

Systematic assessment of accuracy of comparative model of proteins belonging to different structural fold classes.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 2831, doi. 10.1007/s00894-011-0976-9

By:

Chakravarty, Suvobrata;
Ghersi, Dario;
Sanchez, Roberto

Publication type:

Article

Analysis of clinically relevant substrates of CYP2B6 enzyme by computational methods.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 2839, doi. 10.1007/s00894-011-0970-2

By:

Niu, Rui-Juan;
Zheng, Qing-Chuan;
Zhang, Ji-Long;
Zhang, Hong-Xing

Publication type:

Article

A computerized protein-protein interaction modeling study of ampicillin antibody specificity in relation to biosensor development.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 2873, doi. 10.1007/s00894-011-0982-y

By:

Wang, Minghua;
Wang, Jianping

Publication type:

Article

A molecular dynamics study of a miRNA:mRNA interaction.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 2895, doi. 10.1007/s00894-011-0991-x

By:

Paciello, Giulia;
Acquaviva, Andrea;
Ficarra, Elisa;
Deriu, Marco;
Macii, Enrico

Publication type:

Article

Towards new green high energy materials. Computational chemistry on nitro-substituted urea.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 2965, doi. 10.1007/s00894-011-0992-9

By:

Wagner, Rachelle;
Ball, David

Publication type:

Article

Effect of atom- and group-based truncations on biomolecules simulated with reaction-field electrostatics.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 2883, doi. 10.1007/s00894-011-0975-x

By:

Ni, Boris;
Baumketner, Andrij

Publication type:

Article

Design and dynamic simulation of minimal metallo-proteins.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 2919, doi. 10.1007/s00894-011-0993-8

By:

Mazzucco, Nicolò;
Zanconato, Stefano;
Lucrezia, Davide;
Argese, Emanuele;
Poli, Irene;
Minervini, Giovanni

Publication type:

Article

Insight into the nature of the interactions of furan and thiophene with hydrogen halides and lithium halides: ab initio and QTAIM studies.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 2907, doi. 10.1007/s00894-011-0987-6

By:

Zeng, Yanli;
Li, Xiaoyan;
Zhang, Xueying;
Zheng, Shijun;
Meng, Lingpeng

Publication type:

Article

Computational design and structure-property relationship studies on heptazines.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 2927, doi. 10.1007/s00894-011-0959-x

By:

Ghule, Vikas;
Sarangapani, Radhakrishnan;
Jadhav, Pandurang;
Pandey, Raj

Publication type:

Article

Modeling the human intestinal Mucin (MUC2) C-terminal cystine knot dimer.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 2953, doi. 10.1007/s00894-010-0932-0

By:

Sadasivan, Vatsala;
Narpala, Sandeep;
Budil, David;
Sacco, Albert;
Carrier, Rebecca

Publication type:

Article

Coarse-grained modeling study of nonpeptide RGD ligand density and PEG molecular weight on the conformation of poly(γ-glutamyl-glutamate) paclitaxel conjugates.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 2973, doi. 10.1007/s00894-011-0989-4

By:

Peng, Lili;
Das, Sanjib;
Yu, Lei;
Howell, Stephen;
Gough, David

Publication type:

Article

Structural phase transition of SnSe under uniaxial stress and hydrostatic pressure: an ab initio study.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 2989, doi. 10.1007/s00894-011-1019-2

By:

Alptekin, Sebahaddin

Publication type:

Article

Theoretical study on the diffusive transport of 2,4,6-trinitrotoluene in polymer-bonded explosive.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 3015, doi. 10.1007/s00894-011-0977-8

By:

Zhou, Yang;
Long, XinPing;
Wei, XingWen

Publication type:

Article

The influence of tether number and location on the self-assembly of polymer-tethered nanorods.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 3005, doi. 10.1007/s00894-011-0985-8

By:

Zhao, Li;
Xue, Xiang-Gui;
Lu, Zhong-Yuan;
Li, Ze-Sheng

Publication type:

Article

Car-Parrinello and path integral molecular dynamics study of the hydrogen bond in the acetic acid dimer in the gas phase.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 2995, doi. 10.1007/s00894-011-1020-9

By:

Durlak, Piotr;
Berski, Sławomir;
Latajka, Zdzisław

Publication type:

Article

Erratum to: Long-range corrected DFT calculations of charge-transfer integrals in model metal-free phthalocyanine complexes.

Published in:

2011

By:

Mikołajczyk, Mikołaj;
Zaleśny, Robert;
Czyżnikowska, Żaneta;
Toman, Petr;
Leszczynski, Jerzy;
Bartkowiak, Wojciech

Publication type:

Correction Notice

Molecular dynamics simulations of the growth of poly(chloro-para-xylylene) films.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 2725, doi. 10.1007/s00894-011-1050-3

By:

Gieldon, Artur;
Czaplewski, Cezary;
Smalara, Krzysztof;
Bobrowski, Maciej

Publication type:

Article

Density-functional study on the equilibria in the ThDP activation.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 2735, doi. 10.1007/s00894-011-1076-6

By:

Delgado, Eduardo;
Alderete, Joel;
Jaña, Gonzalo

Publication type:

Article

SDF2XYZ2SDF: how to exploit TINKER power in cheminformatics projects.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 3021, doi. 10.1007/s00894-011-1111-7

By:

Tosco, Paolo;
Balle, Thomas;
Shiri, Fereshteh

Publication type:

Article