Feature functional theory–binding predictor (FFT–BP) for the blind prediction of binding free energies Bao WangZhixiong ZhaoGuo-Wei Wei Regular Article 03 April 2017 Article: 55
Hirshfeld partitioning from non-extensive entropies Farnaz Heidar-ZadehIvan VinogradovPaul W. Ayers Regular Article 30 March 2017 Article: 54
Theoretical investigation of water-gas shift reaction catalyzed by water-soluble Rh(III)–EDTA complex Zhaoru CaoLing GuoYaru Xi Regular Article 25 March 2017 Article: 53
A quantum chemical definition of electron–nucleus correlation Patrick Cassam-ChenaïBingbing SuoWenjian Liu Regular Article 24 March 2017 Article: 52
Electronic structure and rearrangements of anionic [ClMg(η2-O2C)]− and [ClMg(η2-CO2)]− complexes: a quantum chemical topology study Mónica OlivaVicent S. SafontJuan Andrés Regular Article 20 March 2017 Article: 51
Highly accurate computation of free energies in complex systems through horsetail QM/MM molecular dynamics combined with free-energy perturbation theory Marilia T. C. Martins-CostaManuel F. Ruiz-López Regular Article 17 March 2017 Article: 50
Theoretical study of a proton wire mechanism for the peptide bond formation in the ribosome Carles Acosta-SilvaJoan BertranAntoni Oliva Regular Article 14 March 2017 Article: 49
A theoretical investigation of water–solute interactions: from facial parallel to guest–host structures Cairedine KalaiEmilie-Laure ZinsMohammad Esmaïl Alikhani Regular Article 14 March 2017 Article: 48
Development of a polarizable and flexible model of the hydrated ion potential to study the intriguing case of Sc(III) hydration Daniel Z. CaralampioJosé M. MartínezE. Sánchez Marcos Regular Article 13 March 2017 Article: 47
Diffusion of the small, very polar, drug piracetam through a lipid bilayer: an MD simulation study Rui P. RibeiroJoão T. S. CoimbraPedro A. Fernandes Regular Article 13 March 2017 Article: 46
Theoretical study of the catalytic mechanism of glyoxylate carboligase and its mutant V51E Jing ZhangYongjun Liu Regular Article 11 March 2017 Article: 45
DFT modelling of the infrared spectra for isolated and aqueous forms of adenine Sandrine ThicoipePhilippe CarbonniereClaude Pouchan Regular Article 11 March 2017 Article: 44
Enhancing sampling in atomistic simulations of solid-state materials for batteries: a focus on olivine \(\hbox {NaFePO}_4\) Bruno EscribanoAriel LozanoElena Akhmatskaya Regular Article 07 March 2017 Article: 43
Comparison between cluster and supercell approaches: the case of defects in diamond Simone SalustroAnna Maria FerrariRoberto Dovesi Regular Article 06 March 2017 Article: 42
A theoretical study of the H n F4−n Si:N-base (n = 1–4) tetrel-bonded complexes Marta Marín-LunaIbon AlkortaJosé Elguero Regular Article 06 March 2017 Article: 41
Temperature effects on the friction-like mode of graphite C. MenéndezA. LobatoJ. M. Recio Regular Article 06 March 2017 Article: 40
Computational prediction of the preferred glycation sites of model helical peptides derived from human serum albumin (HSA) and lysozyme helix 4 (LH4) Juan FrauRafael RamisDaniel Glossman-Mitnik Regular Article 06 March 2017 Article: 39
