Comparative modeling and molecular dynamics suggest high carboxylase activity of the Cyanobium sp. CACIAM14 RbcL protein Andrei Santos SiqueiraAlex Ranieri Jerônimo LimaEvonnildo Costa Gonçalves Original Paper 02 March 2016 Article: 68
Molecular dynamics study of the isothermal crystallization mechanism of polyethylene chain: the combined effects of chain length and temperature Rui GaoXuelian HeBoping Liu Original Paper 01 March 2016 Article: 67
Dynamic mechanical characterization of CNT–PP nanocomposites A. MandalS. P. SinghR. Prasad Original Paper 26 February 2016 Article: 66
Comparative theoretical study of the structures and stabilities of four typical gadolinium carboxylates in different scintillator solvents Pin-Wen Huang Original Paper 26 February 2016 Article: 65
Enhancing effect of metal coordination interaction on pnicogen bonding Qingjie TangQingzhong Li Original Paper 26 February 2016 Article: 64
Ferromagnetic ground state for a hypothetical iron-based extended metal atom chain Paweł SzarekWojciech WegnerWojciech Grochala Original Paper 24 February 2016 Article: 63
On the vibrational behavior of single- and double-walled carbon nanotubes under the physical adsorption of biomolecules in the aqueous environment: a molecular dynamics study S. AjoriR. AnsariM. Darvizeh Original Paper 22 February 2016 Article: 62
Molecular dynamics simulations of a lithium/sodium carbonate mixture Alistar OttochianChiara RiccaCarlo Adamo Original Paper 20 February 2016 Article: 61
Mechanisms and reactivity differences for the cobalt-catalyzed enantioselective intramolecular hydroacylation of ketones and alkenes: insights from density functional calculations Qingxi MengFen Wang Original Paper 18 February 2016 Article: 60
Molecular dynamics simulation of coarse-grained poly(L-lysine) dendrimers Ali RahimiSepideh Amjad-IranaghHamid Modarress Original Paper 17 February 2016 Article: 59
Determination of the protonation state of the Asp dyad: conventional molecular dynamics versus thermodynamic integration Jinfeng HuangYali ZhuJunjun Liu Original Paper 17 February 2016 Article: 58
Using the general-purpose reactivity indicator: challenging examples James S. M. AndersonJunia MelinPaul W. Ayers Original Paper 16 February 2016 Article: 57
DFT investigation on the decarboxylation mechanism of ortho hydroxy benzoic acids with acid catalysis Yanying HuLu GaoXiuli Zhang Original Paper 13 February 2016 Article: 56
Estimation of melting points of large set of persistent organic pollutants utilizing QSPR approach Marquita WatkinsNatalia SizochenkoJerzy Leszczynski Original Paper 13 February 2016 Article: 55
Probing the ATP-induced conformational flexibility of the PcrA helicase protein using molecular dynamics simulation Anil R. MhashalChandan Kumar ChoudhurySudip Roy Original Paper 10 February 2016 Article: 54
Mechanistic investigation of palladium-catalyzed amidation of aryl halides Yun LiangYing RenHai-Shun Wu Original Paper 10 February 2016 Article: 53
Comparison of the directionality of the halogen, hydrogen, and lithium bonds between HOOOH and XF (X = Cl, Br, H, Li) Lixun LiuLingpeng MengYanli Zeng Original Paper 04 February 2016 Article: 52