1. Response surface methodology in docking study of small molecule BACE-1 inhibitors

   • Nima Razzaghi-Asl
   • Ahmad Ebadi
   • Ramin Miri

   Original Paper 13 May 2012 Pages: 4567 - 4576

   

2. The assessment and application of an approach to noncovalent interactions: the energy decomposition analysis (EDA) in combination with DFT of revised dispersion correction (DFT-D3) with Slater-type orbital (STO) basis set

   • Wei Gao
   • Huajie Feng
   • Liuping Chen

   Original Paper 29 May 2012 Pages: 4577 - 4589

   

3. Some insights into the binding mechanism of Aurora B kinase gained by molecular dynamics simulation

   • Rui Xiong
   • Xiao-Mei Cai
   • Peng-Yu Ren

   Original Paper 30 May 2012 Pages: 4591 - 4601

   

4. Validation of a novel secretion modification region (SMR) of HIV-1 Nef using cohort sequence analysis and molecular modeling

   • Patrick E. Campbell
   • Olexandr Isayev
   • Vincent C. Bond

   Original Paper 30 May 2012 Pages: 4603 - 4613

   

5. Tuning electronic structure and photophysical properties of [Ir(ppy)₂(py)₂]⁺ by substituents binding in pyridyl ligand: a computational study

   • Ting-Ting Zhang
   • Xiao-Xia Qi
   • Hai-Shun Wu

   Original Paper 30 May 2012 Pages: 4615 - 4624

   

6. Molecular mechanical perspective on halogen bonding

   • Mahmoud A. A. Ibrahim

   Original Paper 30 May 2012 Pages: 4625 - 4638

   

7. Theoretical studies of -NH₂ and -NO₂ substituted dipyridines

   • Hui Liu
   • Fang Wang
   • Xue-Dong Gong

   Original Paper 31 May 2012 Pages: 4639 - 4647

   

8. Theoretical study of structure, bonding, and electronic behavior of novel sandwich compounds M₃(C₆R₆)₂ (M = Ni, Pd, Pt; R = H, F)

   • Ke Zhou

   Original Paper 31 May 2012 Pages: 4649 - 4655

   

9. In silico and in vivo evaluation of flavonoid extracts on CYP2D6-mediated herb-drug interaction

   • Zhe Su
   • Bo Zhang
   • Zhimin Du

   Original Paper 31 May 2012 Pages: 4657 - 4663

   

10. Binding mechanism between Hsp90 and Sgt1 explored by homology modeling and molecular dynamics simulations in rice

    • Jun-jie Yan
    • Yu-bo Zhang
    • Yi Ding

    Original Paper 01 June 2012 Pages: 4665 - 4673

    

11. Photodissociation of a ruthenium(II) arene complex and its subsequent interactions with biomolecules: a density functional theory study

    • Hanlu Wang
    • Nathan J. DeYonker
    • Zong-Wan Mao

    Original Paper 01 June 2012 Pages: 4675 - 4686

    

12. Theoretical study on novel nitrogen-rich energetic compounds of bis(amino)-azobis(azoles) with tetrazene unit

    • Zhi-Min Li
    • Dan-Dan Zeng
    • Tong-Lai Zhang

    Original Paper 02 June 2012 Pages: 4687 - 4698

    

13. Does the copolymer poly(vinylidene cyanide–tricyanoethylene) possess piezoelectricity?

    • Zhi-Yin Wang
    • Ke-He Su
    • Qiong Xu

    Original Paper 02 June 2012 Pages: 4699 - 4708

    

14. Molecular modeling and active site analysis of SdiA homolog, a putative quorum sensor for Salmonella typhimurium pathogenecity reveals specific binding patterns of AHL transcriptional regulators

    • Shanmugam Gnanendra
    • Shanmugam Anusuya
    • Jeyakumar Natarajan

    Original Paper 02 June 2012 Pages: 4709 - 4719

    

15. Carbenic vs. ionic mechanistic pathway in reaction of cyclohexanone with bromoform

    • Vesna D. Vitnik
    • Željko J. Vitnik
    • Ivan O. Juranić

    Original Paper 02 June 2012 Pages: 4721 - 4728

    

16. Are amino groups advantageous to insensitive high explosives (IHEs)?

    • Xia Cao
    • Yushi Wen
    • Chaoyang Zhang

    Original Paper 03 June 2012 Pages: 4729 - 4738

    

17. In silico evaluation of TERT inhibition by anticancer drugs

    • Porika Mahendar
    • Kalam Sirisha
    • Abbagani Sadanandam

    Original Paper 06 June 2012 Pages: 4739 - 4744

    

18. Electronic sensor for sulfide dioxide based on AlN nanotubes: a computational study

    • Javad Beheshtian
    • Mohammad T. Baei
    • Zargham Bagheri

    Original Paper 08 June 2012 Pages: 4745 - 4750

    

19. Ab initio calculations of molecular properties of low–lying electronic states of 2–cyclopenten–1–one – link with biological activity

    • Jana Fišanová
    • Ivan Černušák
    • Vladimír Kellö

    Original Paper 13 June 2012 Pages: 4751 - 4759