Works matching IS 0920654X AND DT 2011 AND VI 25 AND IP 10

Results: 7

Efficient molecular mechanics simulations of the folding, orientation, and assembly of peptides in lipid bilayers using an implicit atomic solvation model.

Published in:

Journal of Computer-Aided Molecular Design, 2011, v. 25, n. 10, p. 895, doi. 10.1007/s10822-011-9470-9

By:

Bordner, Andrew;
Zorman, Barry;
Abagyan, Ruben

Publication type:

Article

Charge density distributions derived from smoothed electrostatic potential functions: design of protein reduced point charge models.

Published in:

Journal of Computer-Aided Molecular Design, 2011, v. 25, n. 10, p. 913, doi. 10.1007/s10822-011-9471-8

By:

Leherte, Laurence;
Vercauteren, Daniel

Publication type:

Article

De novo design by pharmacophore-based searches in fragment spaces.

Published in:

Journal of Computer-Aided Molecular Design, 2011, v. 25, n. 10, p. 931, doi. 10.1007/s10822-011-9473-6

By:

Lippert, Tobias;
Schulz-Gasch, Tanja;
Roche, Olivier;
Guba, Wolfgang;
Rarey, Matthias

Publication type:

Article

Characterization of PDZ domain-peptide interactions using an integrated protocol of QM/MM, PB/SA, and CFEA analyses.

Published in:

Journal of Computer-Aided Molecular Design, 2011, v. 25, n. 10, p. 947, doi. 10.1007/s10822-011-9474-5

By:

Tian, Feifei;
Lv, Yonggang;
Zhou, Peng;
Yang, Li

Publication type:

Article

Binding of novel fullerene inhibitors to HIV-1 protease: insight through molecular dynamics and molecular mechanics Poisson-Boltzmann surface area calculations.

Published in:

Journal of Computer-Aided Molecular Design, 2011, v. 25, n. 10, p. 959, doi. 10.1007/s10822-011-9475-4

By:

Tzoupis, Haralambos;
Leonis, Georgios;
Durdagi, Serdar;
Mouchlis, Varnavas;
Mavromoustakos, Thomas;
Papadopoulos, Manthos

Publication type:

Article

Discovery of novel human acrosin inhibitors by virtual screening.

Published in:

Journal of Computer-Aided Molecular Design, 2011, v. 25, n. 10, p. 977, doi. 10.1007/s10822-011-9476-3

By:

Liu, Xuefei;
Dong, Guoqiang;
Zhang, Jue;
Qi, Jingjing;
Zheng, Canhui;
Zhou, Youjun;
Zhu, Ju;
Sheng, Chunquan;
Lü, Jiaguo

Publication type:

Article

Carboxylator: incorporating solvent-accessible surface area for identifying protein carboxylation sites.

Published in:

Journal of Computer-Aided Molecular Design, 2011, v. 25, n. 10, p. 987, doi. 10.1007/s10822-011-9477-2

By:

Lu, Cheng-Tsung;
Chen, Shu-An;
Bretaña, Neil;
Cheng, Tzu-Hsiu;
Lee, Tzong-Yi

Publication type:

Article