1. A Festschrift in honor of Sándor Suhai’s 65th birthday

   • Karl James Jalkanen
   • Michaela Knapp-Mohammady
   • Yuriko Aoki

   Introduction 26 November 2009 Pages: 101 - 105

   

2. Publication list of Professor Sándor Suhai

   • Sándor Suhai

   News 15 December 2009 Pages: 107 - 119

3. Role of quantum chemical calculations in molecular biophysics with a historical perspective

   • Alexander K. Kukushkin
   • Karl J. Jalkanen

   Regular Article 30 August 2009 Pages: 121 - 144

   

4. Review of biorthogonal coupled cluster representations for electronic excitation

   • Jochen Schirmer
   • Frank Mertins

   Overview 02 July 2009 Pages: 145 - 172

   

5. Towards interactive 3D graphics in chemistry publications

   • Vladislav Vasilyev

   Regular Article 24 September 2009 Pages: 173 - 176

   

6. The determination of Wilson–Decius F matrix elements from Cartesian force constants

   • Douglas F. McIntosh

   Regular Article 21 May 2009 Pages: 177 - 184

7. Charge transfer between DNA and proteins in the nucleosomes

   • János Ladik
   • Attila Bende
   • Ferenc Bogár

   Regular Article 20 May 2009 Pages: 185 - 191

   

8. The application of quantum chemistry and condensed matter theory in studying amino-acids, protein folding and anticancer drug technology

   • N. H. March
   • Clarence C. Matthai

   Regular Article 31 March 2009 Pages: 193 - 201

   

9. Analytical derivation of the Hückel “4n + 2 rule”

   • István Mayer

   Regular Article 08 January 2009 Pages: 203 - 206

   

10. The generic geometry of helices and their close-packed structures

    • Kasper Olsen
    • Jakob Bohr

    Regular Article Open access 25 September 2009 Pages: 207 - 215

    

11. Rigid assembly and Monte Carlo models of stable and unstable chromatin structures: the effect of nucleosomal spacing

    • Frank Aumann
    • Jürgen Sühnel
    • Stephan Diekmann

    Regular Article 04 April 2009 Pages: 217 - 231

    

12. A DFT study of uracil and 5-bromouracil in nanodroplets

    • Tanja van Mourik
    • Victor I. Danilov
    • Takayuki Tsukamoto

    Regular Article 16 September 2009 Pages: 233 - 244

    

13. Adenine versus guanine quartets in aqueous solution: dispersion-corrected DFT study on the differences in π-stacking and hydrogen-bonding behavior

    • Célia Fonseca Guerra
    • Tushar van der Wijst
    • F. Matthias Bickelhaupt

    Regular Article Open access 22 September 2009 Pages: 245 - 252

    

14. Hydrogen bonding in the urea dimers and adenine–thymine DNA base pair: anharmonic effects in the intermolecular H-bond and intramolecular H-stretching vibrations

    • Attila Bende

    Regular Article 06 October 2009 Pages: 253 - 268

    

15. A quantum chemical study of reactions of DNA bases with sulphur mustard: a chemical warfare agent

    • P. K. Shukla
    • P. C. Mishra

    Regular Article 06 February 2009 Pages: 269 - 278

    

16. On the structure, infrared and Raman spectra of the 2:1 cysteine–Zn complex

    • Martina Kieninger
    • Oscar N. Ventura

    Regular Article 03 December 2009 Pages: 279 - 291

    

17. Quantum-chemical study of the potential anti-cancer drug Ru–NAMI-A in complex with estrogen and the simulated VA and VCD spectra of estrogen, the Ru–NAMI-A drug, and possible/proposed estrogen–Ru–NAMI-A complexes

    • Michaela Knapp-Mohammady
    • Norman H. March

    Regular Article 25 November 2009 Pages: 293 - 303

    

18. Quantum cluster size and solvent polarity effects on the geometries and Mössbauer properties of the active site model for ribonucleotide reductase intermediate X: a density functional theory study

    • Wen-Ge Han
    • Louis Noodleman

    Regular Article 22 April 2009 Pages: 305 - 317

    

19. Surface-enhanced Raman scattering: a new optical probe in molecular biophysics and biomedicine

    • Janina Kneipp
    • Burghardt Wittig
    • Katrin Kneipp

    Regular Article 13 November 2009 Pages: 319 - 327

    

20. Raman spectroscopy study of breast disease

    • Marcelo Moreno
    • Leandro Raniero
    • Airton Abrahão Martin

    Regular Article 26 November 2009 Pages: 329 - 334

    

21. Effects of bundling on the properties of the SPC water model

    • Marc Fuhrmans
    • Barbara P. Sanders
    • Alex H. de Vries

    Regular Article Open access 31 May 2009 Pages: 335 - 344

    

22. The mechanisms of excited states in enzymes

    • F. N. R. Petersen
    • H. G. Bohr

    Regular Article 16 June 2009 Pages: 345 - 352

    

23. Mechanism of a proton pump analyzed with computer simulations

    • Ana-Nicoleta Bondar
    • Jeremy C. Smith
    • Marcus Elstner

    Regular Article Open access 21 April 2009 Pages: 353 - 363

    

24. Excitation of the M intermediates of wild-type bacteriorhodopsin and mutant D96N: temperature dependence of absorbance, electric responses and proton movements

    • Rudolf Tóth-Boconádi
    • Andras Dér
    • Lajos Keszthelyi

    Regular Article 19 September 2009 Pages: 365 - 373

    

25. Rationalizing perhydrolase activity of aryl-esterase and subtilisin Carlsberg mutants by molecular dynamics simulations of the second tetrahedral intermediate state

    • Wook Lee
    • Ljubica Vojcic
    • Martin Zacharias

    Regular Article 30 July 2009 Pages: 375 - 386

    

26. Competing gas-phase fragmentation pathways of asparagine-, glutamine-, and lysine-containing protonated dipeptides

    • Christian Bleiholder
    • Béla Paizs

    Regular Article 11 November 2009 Pages: 387 - 396

    

27. Interplay of mechanical and binding properties of Fibronectin type I

    • Jiankuai Diao
    • Andrew J. Maniotis
    • Emad Tajkhorshid

    Regular Article 14 November 2009 Pages: 397 - 405

    

28. Implications of fast-time scale dynamics of human DNA/RNA cytosine methyltransferases (DNMTs) for protein function

    • David A. Evans
    • Agnieszka Katarzyna Bronowska

    Regular Article 18 November 2009 Pages: 407 - 418

    

29. Quantum chemical excited state calculations on pigment–protein complexes require thorough geometry re-optimization of experimental crystal structures

    • Andreas Dreuw
    • Philipp H. P. Harbach
    • Michael Wormit

    Regular Article 19 November 2009 Pages: 419 - 426

    

30. Brief review related to the foundations of time-dependent density functional theory

    • Thomas A. Niehaus
    • Norman H. March

    Overview 17 May 2009 Pages: 427 - 432

31. Ab initio dynamic correlation effects in density functional theories: a density based study for argon

    • Karol Jankowski
    • Krzysztof Nowakowski
    • Jan Wasilewski

    Regular Article 04 October 2009 Pages: 433 - 444

    

32. Density functional calculations of potential energy surface and charge transfer integrals in molecular triphenylene derivative HAT₆

    • Mohamed Zbiri
    • Mark R. Johnson
    • Fokko M. Mulder

    Regular Article 01 April 2009 Pages: 445 - 451

    

33. Electronic structures and nonlinear optical properties of supramolecular associations of benzo-2,1,3-chalcogendiazoles by the elongation method

    • Anna Pomogaeva
    • Feng Long Gu
    • Yuriko Aoki

    Regular Article 13 May 2009 Pages: 453 - 460

    

34. A joint theoretical and experimental investigation on the ¹³C and ¹H NMR chemical shifts of coumarin derivatives

    • Philippe d’Antuono
    • Edith Botek
    • Jean-Louis Habib-Jiwan

    Regular Article 28 August 2009 Pages: 461 - 470

    

35. A wavelet-based adaptive method for determining eigenstates of electronic systems

    • Szilvia Nagy
    • János Pipek

    Regular Article 27 October 2009 Pages: 471 - 479

    

36. Exchange repulsion between effective fragment potentials and ab initio molecules

    • Daniel D. Kemp
    • Jamie M. Rintelman
    • Jan H. Jensen

    Regular Article 10 November 2009 Pages: 481 - 491

    

37. Application of the elongation method to the electronic structure of spin-polarized molecular wire under electric field

    • Yuuichi Orimoto
    • Feng Long Gu
    • Yuriko Aoki

    Regular Article 05 November 2009 Pages: 493 - 501

    

38. Radiationless decay of excited states of tetrahydrocannabinol through the S ₁–S ₀ (conical) intersection

    • Gábor J. Halász
    • Andrzej L. Sobolewski
    • Ágnes Vibók

    Regular Article 20 November 2009 Pages: 503 - 509

    

39. Theoretical study on nonlinear optical properties of metalloporphyrin using elongation method

    • Li Kai Yan
    • Anna Pomogaeva
    • Yuriko Aoki

    Regular Article 14 November 2009 Pages: 511 - 520

    

40. Theoretical investigation of the electronic spectrum of pyrazine

    • Clemens Woywod
    • Attila Papp
    • Ágnes Vibók

    Regular Article 18 November 2009 Pages: 521 - 533

41. Transport properties of chrysazine-type molecules

    • Angelica G. Zacarias
    • E. K. U. Gross

    Regular Article Open access 22 November 2009 Pages: 535 - 541

    

42. The VCI-P code: an iterative variation–perturbation scheme for efficient computations of anharmonic vibrational levels and IR intensities of polyatomic molecules

    • Philippe Carbonnière
    • Alain Dargelos
    • Claude Pouchan

    Regular Article 03 December 2009 Pages: 543 - 554

    

43. Current functional theory for multi-electron configuration

    • Jens N. Bang
    • Henrik Georg Bohr

    Regular Article 30 September 2009 Pages: 555 - 568

44. Similarity clustering of proteins using substantive knowledge and reconstruction of evolutionary gene histories in herpesvirus

    • Boris Mirkin
    • Renata Camargo
    • Paul Kellam

    Regular Article 05 August 2009 Pages: 569 - 581

    

45. PromoterSweep: a tool for identification of transcription factor binding sites

    • Coral del Val
    • Oliver Pelz
    • Agnes Hotz-Wagenblatt

    Regular Article 01 October 2009 Pages: 583 - 591

    

46. Isoform specific gene auto-regulation via miRNAs: a case study on miR-128b and ARPP-21

    • Molly Megraw
    • Praveen Sethupathy
    • Artemis G. Hatzigeorgiou

    Regular Article 09 October 2009 Pages: 593 - 598

    

47. Optimization of multi-classifiers for computational biology: application to gene finding and expression

    • Rocío Romero-Zaliz
    • Cristina Rubio-Escudero
    • Coral del Val

    Regular Article Open access 15 October 2009 Pages: 599 - 611

    

48. Repeated two-hybrid screening detects transient protein–protein interactions

    • Arunachalam Vinayagam
    • Ulrich Stelzl
    • Erich E. Wanker

    Regular Article 15 October 2009 Pages: 613 - 619

    

49. Forces mediating protein–protein interactions: a computational study of p53 “approaching” MDM2

    • Shubhra Ghosh Dastidar
    • Arumugam Madhumalar
    • Chandra S. Verma

    Regular Article 22 November 2009 Pages: 621 - 635

    

50. Computational classification of microRNAs in next-generation sequencing data

    • Joshua Riback
    • Artemis G. Hatzigeorgiou
    • Martin Reczko

    Regular Article 26 November 2009 Pages: 637 - 642