Works matching IS 0920654X AND DT 2012 AND VI 26 AND IP 3

Results: 10

Understanding the mechanism of cellulose dissolution in 1-butyl-3-methylimidazolium chloride ionic liquid via quantum chemistry calculations and molecular dynamics simulations.

Published in:

Journal of Computer-Aided Molecular Design, 2012, v. 26, n. 3, p. 329, doi. 10.1007/s10822-012-9559-9

By:

Xu, Hao;
Pan, Wenxiao;
Wang, Ruoxi;
Zhang, Dongju;
Liu, Chengbu

Publication type:

Article

Stability and free energy calculation of LNA modified quadruplex: a molecular dynamics study.

Published in:

Journal of Computer-Aided Molecular Design, 2012, v. 26, n. 3, p. 289, doi. 10.1007/s10822-012-9548-z

By:

Chaubey, Amit;
Dubey, Kshatresh;
Ojha, Rajendra

Publication type:

Article

Replica exchange Monte-Carlo simulations of helix bundle membrane proteins: rotational parameters of helices.

Published in:

Journal of Computer-Aided Molecular Design, 2012, v. 26, n. 3, p. 363, doi. 10.1007/s10822-012-9562-1

By:

Wu, H.-H.;
Chen, C.-C.;
Chen, C.-M.

Publication type:

Article

Development of energetic pharmacophore for the designing of 1,2,3,4-tetrahydropyrimidine derivatives as selective cyclooxygenase-2 inhibitors.

Published in:

Journal of Computer-Aided Molecular Design, 2012, v. 26, n. 3, p. 267, doi. 10.1007/s10822-011-9540-z

By:

Lokwani, Deepak;
Shah, Reecha;
Mokale, Santosh;
Shastry, Padma;
Shinde, Devanand

Publication type:

Article

Ligand expansion in ligand-based virtual screening using relevance feedback.

Published in:

Journal of Computer-Aided Molecular Design, 2012, v. 26, n. 3, p. 279, doi. 10.1007/s10822-012-9543-4

By:

Abdo, Ammar;
Saeed, Faisal;
Hamza, Hentabli;
Ahmed, Ali;
Salim, Naomie

Publication type:

Article

Quantum mechanical polar surface area.

Published in:

Journal of Computer-Aided Molecular Design, 2012, v. 26, n. 3, p. 311, doi. 10.1007/s10822-012-9557-y

By:

Schaftenaar, Gijs;
Vlieg, Jakob

Publication type:

Article

A reverse combination of structure-based and ligand-based strategies for virtual screening.

Published in:

Journal of Computer-Aided Molecular Design, 2012, v. 26, n. 3, p. 319, doi. 10.1007/s10822-012-9558-x

By:

Cortés-Cabrera, Álvaro;
Gago, Federico;
Morreale, Antonio

Publication type:

Article

Developing a high-quality scoring function for membrane protein structures based on specific inter-residue interactions.

Published in:

Journal of Computer-Aided Molecular Design, 2012, v. 26, n. 3, p. 301, doi. 10.1007/s10822-012-9556-z

By:

Heim, Andrew;
Li, Zhijun

Publication type:

Article

Real value prediction of protein folding rate change upon point mutation.

Published in:

Journal of Computer-Aided Molecular Design, 2012, v. 26, n. 3, p. 339, doi. 10.1007/s10822-012-9560-3

By:

Huang, Liang-Tsung;
Gromiha, M.

Publication type:

Article

Computer-aided design of novel antibacterial 3-hydroxypyridine-4-ones: application of QSAR methods based on the MOLMAP approach.

Published in:

Journal of Computer-Aided Molecular Design, 2012, v. 26, n. 3, p. 349, doi. 10.1007/s10822-012-9561-2

By:

Sabet, Razieh;
Fassihi, Afshin;
Hemmateenejad, Bahram;
Saghaei, Lotfollah;
Miri, Ramin;
Gholami, Maryam

Publication type:

Article