Volume 15; Issue 11

Journal of Molecular Modeling

Volume 15; Issue 11

1

Parameterization of aromatic azido groups: application as photoaffinity probes in molecular dynamics studies

Gilles Pieffet, Pavel A. Petukhov

Journal:

Journal of Molecular Modeling

Year:

2009

Language:

english

File:

PDF, 216 KB

english, 2009

2

Structure and dynamics of the influenza A M2 Channel: a comparison of three structures

Hadas Leonov, Isaiah T. Arkin

Journal:

Journal of Molecular Modeling

Year:

2009

Language:

english

File:

PDF, 3.44 MB

english, 2009

3

A graph theoretical approach for assessing bio-macromolecular complex structural stability

Carlos Adriel Del Carpio, Mihai Iulian Florea, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Eiichiro Ichiishi, Akira Miyamoto

Journal:

Journal of Molecular Modeling

Year:

2009

Language:

english

File:

PDF, 1.85 MB

english, 2009

4

Theoretical investigations on the hydrolysis pathway of tin verdoheme complexes: elucidation of tin’s ring opening inhibition role

Mahdi D. Davari, Homayoon Bahrami, Mansour Zahedi, Nasser Safari

Journal:

Journal of Molecular Modeling

Year:

2009

Language:

english

File:

PDF, 469 KB

english, 2009

5

Structures and aromaticity of X2Y2−(X = C, Si, Ge and Y = N, P, As) anions

Wen Guo Xu, Yuan Chun Zhang, Shi Xiang Lu, Rui Chun Zhang

Journal:

Journal of Molecular Modeling

Year:

2009

Language:

english

File:

PDF, 281 KB

english, 2009

6

Developing novel approaches to improve binding energy estimation and virtual screening: a PARP case study

Fedor N. Novikov, Viktor S. Stroylov, Oleg V. Stroganov, Val Kulkov, Ghermes G. Chilov

Journal:

Journal of Molecular Modeling

Year:

2009

Language:

english

File:

PDF, 274 KB

english, 2009

7

A quantum chemical study of repair of O6-methylguanine to guanine by tyrosine: Evaluation of the winged helix-turn-helix model

Saumya Tiwari, Phool Chand Mishra

Journal:

Journal of Molecular Modeling

Year:

2009

Language:

english

File:

PDF, 325 KB

english, 2009

8

Characterizing rare-event property distributions via replicate molecular dynamics simulations of proteins

Ranjani Krishnan, Emily B. Walton, Krystyn J. Van Vliet

Journal:

Journal of Molecular Modeling

Year:

2009

Language:

english

File:

PDF, 1.28 MB

english, 2009

9

Catalytic activities of dismution reactions of Cu(bpy)Br2compound and its derivatives as SOD mimics: A theoretical study

Qingxia Lu, Xichen Li, Yan Wang, Guangju Chen

Journal:

Journal of Molecular Modeling

Year:

2009

Language:

english

File:

PDF, 340 KB

english, 2009

10

Molecular modeling of surface modification of Wyoming and Cheto montmorillonite by methylene blue

Petr Kovář, Miroslav Pospíšil, Petr Malý, Zdeněk Klika, Pavla Čapková, Petra Horáková, Marta Valášková

Journal:

Journal of Molecular Modeling

Year:

2009

Language:

english

File:

PDF, 412 KB

english, 2009

11

DFT investigation of the 1-octene metathesis reaction mechanism with the Phobcat precatalyst

Frans T. I. Marx, Johan H. L. Jordaan, Hermanus C. M. Vosloo

Journal:

Journal of Molecular Modeling

Year:

2009

Language:

english

File:

PDF, 481 KB

english, 2009

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