An ab initio study of di- and trifluorobenzene–benzene complexes as relevant to carbonic anhydrase II–drug interactions Pooja P. ChandraAhamindra JainAnne-Marie Sapse Original Paper 12 December 2003 Pages: 1 - 5
Comparison of the accuracy of semiempirical and some DFT methods for predicting heats of formation James J. P. Stewart Original Paper 04 December 2003 Pages: 6 - 12
Structures and stability of N13 + and N13 − clusters Peng Gang YinQian Shu Li Original Paper 16 December 2003 Pages: 13 - 18
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 Original Paper 26 November 2003 Pages: 19 - 24
Active site modeling in copper azurin molecular dynamics simulations Bruno RizzutiMarcel SwartRita Guzzi Original Paper 23 December 2003 Pages: 25 - 31
2-Chloro-2′-deoxyadenosine: alteration of DNA:TATA element binding protein (TBP) interactions Theodore T. FoleyPatricia HentoshD. Eric Walters Original Paper 11 November 2003 Pages: 32 - 37
Density functional and docking studies of retinoids for cancer treatment Carlos H. T. P. SilvaPaulo AlmeidaCarlton A. Taft Original Paper 22 November 2003 Pages: 38 - 43
Structure-based method for analyzing protein–protein interfaces Ying GaoRenxiao WangLuhua Lai Original Paper 22 November 2003 Pages: 44 - 54
Conformational preferences of 1,4,7-trithiacyclononane: a molecular mechanics and density functional theory study Bulusu JagannadhSurasani Sumathi ReddyRamagounder P. Thangavelu Original Paper 22 November 2003 Pages: 55 - 59
Molecular dynamics simulation of hepatitis C virus IRES IIId domain: structural behavior, electrostatic and energetic analysis Jérôme GolebiowskiSerge AntonczakDaniel Cabrol-Bass Original Paper 23 December 2003 Pages: 60 - 68
Improvement of comparative modeling by the application of conserved motifs amongst distantly related proteins as additional restraints Saikat ChakrabartiJaisurya JohnRamanathan Sowdhamini Original Paper 23 December 2003 Pages: 69 - 75
A quantitative structure–antifungal activity relationship study of oxygenated aromatic essential oil compounds using data structuring and PLS regression analysis Karmen VodaBojana BohMargareta Vrtačnik Original Paper 20 December 2003 Pages: 76 - 84
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 Anselm H. C. Horn Book Review 20 December 2003 Pages: 85 - 86