Theoretical investigation of the structure and acid–base properties of potential 2-thiolumazine tautomeric forms using the AM1 semiempirical method Esther R. Acuña-CuevaSonia B. Jiménez-PulidoMiguel N. Moreno-Carretero Original Paper 16 August 2002 Pages: 246 - 252
NMR spectroscopic and theoretical study of the complexation of the inhibitor allosamidin in the binding pocket of the plant chitinase hevamine Antje GermerSabrina KlodErich Kleinpeter Original Paper Pages: 231 - 236
Markovian chemicals "in silico" design (MARCH-INSIDE), a promising approach for computer aided molecular design II: experimental and theoretical assessment of a novel method for virtual screening of fasciolicides Humberto González DíazErvelio OlazabalRonal Ramos de Armas Original Paper Pages: 237 - 245
Molecular simulation reveals structural determinants of the hanatoxin binding in Kv2.1 channels Yu-Shuan ShiauTze-Bin LinYuh-Yuan Shiau Original Paper Pages: 253 - 257
Predicting anti-HIV activity of TIBO derivatives: a computational approach using a novel topological descriptor Satish SardanaAnil Kumar Madan Original Paper Pages: 258 - 265