Comparative analysis of surface electrostatic potentials of carbon, boron/nitrogen and carbon/boron/nitrogen model nanotubes Peter PolitzerPat LaneMonica C. Concha Original Paper 14 October 2004 Pages: 1 - 7
Reasoning of spike glycoproteins being more vulnerable to mutations among 158 coronavirus proteins from different species Guang WuShaomin Yan Original Paper 09 December 2004 Pages: 8 - 16
Tetracycline and its analogues as inhibitors of amyloid fibrils: searching for a geometrical pharmacophore by theoretical investigation of their conformational behavior in aqueous solution Ugo CosentinoM. Rosaria VaríMario Salmona Original Paper 09 December 2004 Pages: 17 - 25
An extended aqueous solvation model based on atom-weighted solvent accessible surface areas: SAWSA v2.0 model Tingjun HouWei ZhangXiaojie Xu Original Paper 24 November 2004 Pages: 26 - 40
Direct ab initio dynamics studies of the hydrogen abstraction reactions of hydrogen atom with n-propyl radical and isopropyl radical Qian Shu LiYue ZhangShaowen Zhang Original Paper 09 December 2004 Pages: 41 - 47
CoMFA, HQSAR and molecular docking studies of butitaxel analogues with β-tubulin Suzanne L. CunninghamAlbert R. CunninghamBilly W. Day Original paper 23 December 2004 Pages: 48 - 54
Prediction of lower critical solution temperature of N-isopropylacrylamide–acrylic acid copolymer by an artificial neural network model Hakan KayıS. Ali TuncelErdoğan Alper Original Paper 08 December 2004 Pages: 55 - 60
AIPAR: ab initio parametrization of intermolecular potentials for computer simulations Marcelo Z HernandesRicardo L Longo Original Paper 09 December 2004 Pages: 61 - 68
Molecular dynamics simulations of the human CAR ligand-binding domain: deciphering the molecular basis for constitutive activity Björn WindshügelJohanna JyrkkärinneWolfgang Sippl Original Paper 23 December 2004 Pages: 69 - 79
Analysis of the interactions of ribonuclease inhibitor with kanamycin Zhanli WangLiangren ZhangLihe Zhang Original Paper 12 January 2005 Pages: 80 - 86
Modeling of the phase equilibria of polystyrene in methylcyclohexane with semi-empirical quantum mechanical methods I Hanna Wilczura-WachnikSvava Ósk Jónsdóttir Erratum 25 January 2005 Pages: 87 - 87