Volume 10; Issue 1

Journal of Molecular Modeling

Volume 10; Issue 1

1

An ab initio study of di- and trifluorobenzene–benzene complexes as relevant to carbonic anhydrase II–drug interactions

PoojaP. Chandra, Ahamindra Jain, Anne-Marie Sapse

Journal:

Journal of Molecular Modeling

Year:

2004

Language:

english

File:

PDF, 225 KB

english, 2004

2

Comparison of the accuracy of semiempirical and some DFT methods for predicting heats of formation

James J. P. Stewart

Journal:

Journal of Molecular Modeling

Year:

2004

Language:

english

File:

PDF, 196 KB

english, 2004

3

Structures and stability of N13+and N13−clusters

PengGang Yin, QianShu Li

Journal:

Journal of Molecular Modeling

Year:

2004

Language:

english

File:

PDF, 376 KB

english, 2004

4

2-Chloro-2′-deoxyadenosine: alteration of DNA:TATA element binding protein (TBP) interactions

TheodoreT. Foley, Patricia Hentosh, D.Eric Walters

Journal:

Journal of Molecular Modeling

Year:

2004

Language:

english

File:

PDF, 452 KB

english, 2004

5

Use of Ψα-ETOs in the unified treatment of electronic attraction, electric field and electric field gradient multicenter integrals of screened Coulomb potentials over Slater orbitals

Israfil Guseinov

Journal:

Journal of Molecular Modeling

Year:

2004

Language:

english

File:

PDF, 225 KB

english, 2004

6

Active site modeling in copper azurin molecular dynamics simulations

Bruno Rizzuti, Marcel Swart, Luigi Sportelli, Rita Guzzi

Journal:

Journal of Molecular Modeling

Year:

2004

Language:

english

File:

PDF, 298 KB

english, 2004

7

Conformational preferences of 1,4,7-trithiacyclononane: a molecular mechanics and density functional theory study

Bulusu Jagannadh, SurasaniSumathi Reddy, RamagounderP. Thangavelu

Journal:

Journal of Molecular Modeling

Year:

2004

Language:

english

File:

PDF, 175 KB

english, 2004

8

Density functional and docking studies of retinoids for cancer treatment

CarlosH.T.P. Silva, Paulo Almeida, CarltonA. Taft

Journal:

Journal of Molecular Modeling

Year:

2004

Language:

english

File:

PDF, 352 KB

english, 2004

9

Structure-based method for analyzing protein–protein interfaces

Ying Gao, Renxiao Wang, Luhua Lai

Journal:

Journal of Molecular Modeling

Year:

2004

Language:

english

File:

PDF, 412 KB

english, 2004

10

Improvement of comparative modeling by the application of conserved motifs amongst distantly related proteins as additional restraints

Saikat Chakrabarti, Jaisurya John, Ramanathan Sowdhamini

Journal:

Journal of Molecular Modeling

Year:

2004

Language:

english

File:

PDF, 427 KB

english, 2004

11

Molecular dynamics simulation of hepatitis C virus IRES IIId domain: structural behavior, electrostatic and energetic analysis

Jérôme Golebiowski, Serge Antonczak, Audrey Di-Giorgio, Roger Condom, Daniel Cabrol-Bass

Journal:

Journal of Molecular Modeling

Year:

2004

Language:

english

File:

PDF, 388 KB

english, 2004

12

Alfio Quarteroni, Fausto Saleri: Scientific Computing with MATLAB. Volume 2 of the series Timothy J. Barth, Michael Griebel, David E. Keyes, Risto M. Nieminen, Dirk Roose, Tamar Schlick (Eds): Texts in Computational Science and Engineering

AnselmH.C. Horn

Journal:

Journal of Molecular Modeling

Year:

2004

Language:

english

File:

PDF, 125 KB

english, 2004

13

A quantitative structure–antifungal activity relationship study of oxygenated aromatic essential oil compounds using data structuring and PLS regression analysis

Karmen Voda, Bojana Boh, Margareta Vrtačnik

Journal:

Journal of Molecular Modeling

Year:

2004

Language:

english

File:

PDF, 292 KB

english, 2004