Works matching IS 16102940 AND DT 2010 AND VI 16 AND IP 1

Results: 14

Docking and 3D QSAR studies of protoporphyrinogen oxidase inhibitor 3H-pyrazolo[3,4-d][1,2,3]triazin-4-one derivatives.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 1, p. 137, doi. 10.1007/s00894-009-0528-8

By:

Roy, Kunal;
Paul, Somnath

Publication type:

Article

A theoretical study of red-shifting and blue-shifting hydrogen bonds occurring between imidazolidine derivatives and PEG/PVP polymers.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 1, p. 119, doi. 10.1007/s00894-009-0525-y

By:

Oliveira, Boaz G.;
Lima, Maria C. A.;
Pitta, Ivan R.;
Galdino, Suely L.;
Hernandes, Marcelo Z.

Publication type:

Article

Theoretical evaluation of the order of reactivity of transfer agents utilized in RAFT polymerization.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 1, p. 95, doi. 10.1007/s00894-009-0524-z

By:

Rodríguez-Sanchez, Isis;
Zaragoza-Contreras, Erasto Armando;
Glossman-Mitnik, Daniel

Publication type:

Article

Hemolytic mechanism of dioscin proposed by molecular dynamics simulations.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 1, p. 107, doi. 10.1007/s00894-009-0523-0

By:

Lin, Fu;
Wang, Renxiao

Publication type:

Article

Theoretical and experimental studies of vibrational spectra and thermal analysis of 2-nitroaniline and its cation.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 1, p. 87, doi. 10.1007/s00894-009-0522-1

By:

Azhagiri, Sachidanandam;
Ramkumaar, Govindaswamy Ranganathan;
Jayakumar, Suryanarayan;
Kumaresan, Subramanian;
Arunbalaji, Ramadoss;
Gunasekaran, Sethu;
Srinivasan, Shanmugam

Publication type:

Article

Probing ligand binding modes of Mycobacterium tuberculosis MurC ligase by molecular modeling, dynamics simulation and docking.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 1, p. 77, doi. 10.1007/s00894-009-0521-2

By:

Anuradha, C. M.;
Mulakayala, Chaitanya;
Babajan, Banaganapalli;
Naveen, M.;
Rajasekhar, Chikati;
Kumar, Chitta Suresh

Publication type:

Article

Insight into ligand selectivity in HCV NS5B polymerase: molecular dynamics simulations, free energy decomposition and docking.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 1, p. 49, doi. 10.1007/s00894-009-0519-9

By:

Li, Tong;
Froeyen, Matheus;
Herdewijn, Piet

Publication type:

Article

Insights derived from molecular dynamics simulation into the molecular motions of serine protease proteinase K.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 1, p. 17, doi. 10.1007/s00894-009-0518-x

By:

Liu, Shu-Qun;
Meng, Zhao-Hui;
Fu, Yun-Xin;
Zhang, Ke-Qin

Publication type:

Article

Explaining the inhibition of cyclin-dependent kinase 5 by peptides derived from p25 with molecular dynamics simulations and MM-PBSA.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 1, p. 1, doi. 10.1007/s00894-009-0514-1

By:

Tan, Vincent B. C.;
Zhang, Bing;
Lim, Kian Meng;
Tay, Tong Earn

Publication type:

Article

Design and synthesis of thiourea based receptor containing naphthalene as oxalate selective sensor.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 1, p. 129, doi. 10.1007/s00894-009-0526-x

By:

Nongnit Morakot;
Wandee Rakrai;
Somchai Keawwangchai;
Chatthai Kaewtong;
Banchob Wanno

Publication type:

Article

Generation of a 3D model for human GABA transporter hGAT-1 using molecular modeling and investigation of the binding of GABA.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 1, p. 155, doi. 10.1007/s00894-009-0520-3

By:

Thomas Wein;
Klaus Wanner

Publication type:

Article

Kinetoplastid RNA editing ligases 1 and 2 exhibit different electrostatic properties.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 1, p. 61, doi. 10.1007/s00894-009-0506-1

By:

Alireza Shaneh;
Reza Salavati

Publication type:

Article

AM1* parameters for cobalt and nickel.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 1, p. 29, doi. 10.1007/s00894-009-0503-4

By:

Hakan Kayi;
Timothy Clark

Publication type:

Article

Bonding and electronic structures in W@Au12AE complexes (AE= NO+, CO, BF, CN–, or BO–): analogies among ligands isoelectronic to carbon monoxide.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 1, p. 9, doi. 10.1007/s00894-009-0517-y

By:

Yi Fu;
Jia Li;
Shu-Guang Wang

Publication type:

Article