ParaFrag—an approach for surface-based similarity comparison of molecular fragments Arjen-Joachim JakobiHarald MauserTimothy Clark Original Paper 01 May 2008 Pages: 547 - 558
The 3D structure of the defense-related rice protein Pir7b predicted by homology modeling and ligand binding studies Quan LuoWei-Wei HanZe-Sheng Li Original Paper 01 May 2008 Pages: 559 - 569
Optimized intermolecular potential for nitriles based on Anisotropic United Atoms model Mohamed Kamel Hadj-KaliVincent GerbaudPhilippe Ungerer Original Paper 14 May 2008 Pages: 571 - 580
Computer molecular models of low-rank coal and char containing inorganic complexes George DomazetisBruce D. JamesJohn Liesegang Original Paper 14 May 2008 Pages: 581 - 597
Molecular insights into quorum sensing in Acidithiobacillus ferrooxidans bacteria via molecular modelling of the transcriptional regulator AfeR and of the binding mode of long-chain acyl homoserine lactones Laurent SoulèreNicolas GuilianiAlain Doutheau Original Paper 14 May 2008 Pages: 599 - 606
Mesoscopic simulation studies on micellar phases of Pluronic P103 solution Shouhong YangXiuqing ZhangShiling Yuan Original Paper 14 May 2008 Pages: 607 - 620
Modeling of hydrogen-assisted cracking in iron crystal using a quasi-Newton method Igor Ye. TelitchevOleg Vinogradov Original Paper 15 May 2008 Pages: 621 - 630
Improved electrostatic properties using combined Mulliken and hybridization-displaced charges for radicals Saumya TiwariPradeep K. ShuklaPhool C. Mishra Original Paper 16 May 2008 Pages: 631 - 640
A computational approach to the synthesis of 1,3,5-thiadiazinane-2-thiones in aqueous medium: theoretical evidence for water-promoted heterocyclization Julieta CoroRamon Alvarez-PueblaRolando Perez-Pineiro Original Paper 17 May 2008 Pages: 641 - 647