A fold-recognition approach to loop modeling Christer LevefeltDan Lundh Original Paper 08 November 2005 Pages: 125 - 139
An ab initio study of the guanidinium groups in saxitoxin Anne-Marie SapseRobert RothchildKyu Rhee Original Paper 08 November 2005 Pages: 140 - 145
Theoretical study of DHEA: comparative HF and DFT calculations of the electronic properties of a complex between DHEA and serotonin Dan A. LernerJosette WeinbergConstantin Balaceanu-Stolnici Original paper 08 November 2005 Pages: 146 - 151
Ordering of p–n-alkoxybenzoic acids at phase transition temperatures: a comparative computational analysis Narayanan AjeethaDurga Prasad OjhaVenkata Gopala Krishna Murthy Pisipati Original paper 26 November 2005 Pages: 152 - 160
A computational analysis of ordering in ABCHN at the nematic–isotropic transition Durga Prasad Ojha Original paper 27 August 2005 Pages: 161 - 167
Linear and nonlinear modeling of antifungal activity of some heterocyclic ring derivatives using multiple linear regression and Bayesian-regularized neural networks Julio CaballeroMichael Fernández Original paper 21 October 2005 Pages: 168 - 181
Ab initio computational insight into the ion-pair SN2 reaction of lithium isothiocyanate and methyl fluoride in the gas phase and in acetone solution Yi RenMing LiSan-Yan Chu Original Paper 29 October 2005 Pages: 182 - 189
The reaction of the aminoboranylidene-iminoborane isomerization: a CASSCF direct dynamics study Jian-Guo ZhangQian Shu LiShao-Wen Zhang Original Paper 18 August 2005 Pages: 190 - 196
Role of hydrophobic interactions and salt-bridges in β-hairpin folding Aswin Sai Narain SeshasayeeKrishnan RaghunathanGautam Pennathur Original Paper 18 October 2005 Pages: 197 - 204
Syn- and anti-conformations of 5′-deoxy- and 5′-O-methyl-uridine 2′,3′-cyclic monophosphate Tomasz GrabarkiewiczMarcin Hoffmann Original Paper 18 August 2005 Pages: 205 - 212
Numerical treatment of two-center overlap integrals Hassan Safouhi Original Paper 27 August 2005 Pages: 213 - 220
Ab initio construction of all-atom loop conformations Haiyan JiangChristian Blouin Original paper 25 October 2005 Pages: 221 - 228
DFT study of the gas phase proton transfer in guanine assisted by water, methanol, and hydrogen peroxide Vassil B. DelchevHans Mikosch Original paper 21 October 2005 Pages: 229 - 236
Three-dimensional structure of the catalytic domain of the yeast β-(1,3)-glucan transferase Gas1: a molecular modeling investigation Elena PapaleoPiercarlo FantucciLuca De Gioia Original paper 21 October 2005 Pages: 237 - 248