Trends in template/fragment-free protein structure prediction Yaoqi ZhouYong DuanHongxing Lei Feature Article Open access 01 September 2010 Pages: 3 - 16
Atomic carbon adsorption on Ni nanoclusters: a DFT study Qiang WangKok Hwa LimYuan Chen Regular Article 09 March 2010 Pages: 17 - 24
Computational insight into protein circular dichroism: detailed analysis of contributions of individual chromophores in TEM-1 β-lactamase Christo ChristovTatyana Karabencheva Regular Article 06 April 2010 Pages: 25 - 37
Atomic shell structure based on inhomogeneity measures of the electron density K. WagnerM. Kohout Regular Article 26 March 2010 Pages: 39 - 46
An empirical, variational method of approach to unsymmetric valley-ridge inflection points Wolfgang QuappBenjamin Schmidt Regular Article 07 April 2010 Pages: 47 - 61
Acetonitrile adsorption and decomposition on the SnO2 (110) surface: a first-principles computation Xiujuan ZouKaining DingShanshan Yao Regular Article 14 April 2010 Pages: 63 - 67
Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis sets for Li, Be, Na, and Mg Brian P. PrascherDavid E. WoonAngela K. Wilson Regular Article 28 May 2010 Pages: 69 - 82
Quantum mechanical/molecular mechanical study of anthrax lethal factor catalysis Christopher R. SmithGregory K. SmithHua Guo Regular Article 22 May 2010 Pages: 83 - 90
Hydrogenated amorphous silicon nanostructures: novel structure–reactivity relationships for cyclization and ring opening in the gas phase Andrew J. AdamczykMarie-Francoise ReyniersLinda J. Broadbelt Regular Article 30 May 2010 Pages: 91 - 113
Direct calculation of the Coulomb matrix: Slater-type orbitals Ignacio EmaRafael LópezJaime Fernández Rico Regular Article 15 June 2010 Pages: 115 - 125
Assessment of the ωB97 family for excited-state calculations Denis JacqueminEric A. PerpèteCarlo Adamo Regular Article 20 July 2010 Pages: 127 - 136
Importance of iron as the metal ion in peptide deformylase: a biomimetic computational study Matthew F. BrownBenjamin F. Gherman Regular Article 25 September 2010 Pages: 137 - 146