Volume 16; Issue 1

Journal of Molecular Modeling

Volume 16; Issue 1

1

AM1* parameters for cobalt and nickel

Hakan Kayi, Timothy Clark

Journal:

Journal of Molecular Modeling

Year:

2010

Language:

english

File:

PDF, 392 KB

english, 2010

2

Kinetoplastid RNA editing ligases 1 and 2 exhibit different electrostatic properties

Alireza Shaneh, Reza Salavati

Journal:

Journal of Molecular Modeling

Year:

2010

Language:

english

File:

PDF, 1.14 MB

english, 2010

3

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

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

Journal:

Journal of Molecular Modeling

Year:

2010

Language:

english

File:

PDF, 374 KB

english, 2010

4

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

Yi Fu, Jia Li, Shu-Guang Wang

Journal:

Journal of Molecular Modeling

Year:

2010

Language:

english

File:

PDF, 276 KB

english, 2010

5

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

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

Journal:

Journal of Molecular Modeling

Year:

2010

Language:

english

File:

PDF, 507 KB

english, 2010

6

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

Tong Li, Matheus Froeyen, Piet Herdewijn

Journal:

Journal of Molecular Modeling

Year:

2010

Language:

english

File:

PDF, 434 KB

english, 2010

7

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

Thomas Wein, Klaus T. Wanner

Journal:

Journal of Molecular Modeling

Year:

2010

Language:

english

File:

PDF, 329 KB

english, 2010

8

Probing ligand binding modes ofMycobacterium tuberculosisMurC ligase by molecular modeling, dynamics simulation and docking

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

Journal:

Journal of Molecular Modeling

Year:

2010

Language:

english

File:

PDF, 421 KB

english, 2010

9

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

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

Journal:

Journal of Molecular Modeling

Year:

2010

Language:

english

File:

PDF, 152 KB

english, 2010

10

Hemolytic mechanism of dioscin proposed by molecular dynamics simulations

Fu Lin, Renxiao Wang

Journal:

Journal of Molecular Modeling

Year:

2010

Language:

english

File:

PDF, 872 KB

english, 2010

11

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

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

Journal:

Journal of Molecular Modeling

Year:

2010

Language:

english

File:

PDF, 235 KB

english, 2010

12

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

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

Journal:

Journal of Molecular Modeling

Year:

2010

Language:

english

File:

PDF, 258 KB

english, 2010

13

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

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

Journal:

Journal of Molecular Modeling

Year:

2010

Language:

english

File:

PDF, 464 KB

english, 2010

14

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

Kunal Roy, Somnath Paul

Journal:

Journal of Molecular Modeling

Year:

2010

Language:

english

File:

PDF, 752 KB

english, 2010