Oleanolic acid and ursolic acid as potential inhibitors of human salivary α-amylase: insights from in vitro assays and in silico simulations Jiachen SunShengjie DongWenyuan Gao Original Paper 02 August 2017 Article: 248
Effects of the nitrogen doping configuration and site on the thermal conductivity of defective armchair graphene nanoribbons Ahmet Emin SenturkAhmet Sinan OktemAlp Er S. Konukman Original Paper 01 August 2017 Article: 247
Computational study of Simultaneous synthesis of optically active (RS)-1,2,4-butanetriol trinitrate (BTTN) Min-Hsien LiuHou-Jen TsaiChuan-Wen Liu Original Paper 28 July 2017 Article: 246
A density functional theory study on the hydrogen bonding interactions between luteolin and ethanol Yan-Zhen ZhengJing XuZhong-Min Fu Original Paper 27 July 2017 Article: 245
Modification of 56ACARBO force field for molecular dynamic calculations of chitosan and its derivatives Vladimir S. NaumovStanislav K. Ignatov Original Paper 26 July 2017 Article: 244
Electronic fine structure calculation of metal complexes with three-open-shell s, d, and p configurations Harry RamanantoaninaClaude Daul Original Paper 26 July 2017 Article: 243
Electric-field-induced spin switch of endohedral dodecahedrane heterodimers H@C20Hn–C20Hn@M (M= Cu, Ag and Au, n = 15, 18, and 19): a theoretical study Jianhua HouZhixiong YangRuiqi Zhao Original Paper 26 July 2017 Article: 242
Structural and inhibition analysis of novel sulfur-rich 2-mercaptobenzothiazole and 1,2,3-triazole ligands against Mycobacterium tuberculosis DprE1 enzyme Sumita KaranVipin K. KashyapAjay K. Saxena Original Paper 25 July 2017 Article: 241
A computational study of ANTA and NTO derivatives John F. MoxnesØyvind FrøylandTallak Risdal Original Paper 25 July 2017 Article: 240
Investigation of naphthofuran moiety as potential dual inhibitor against BACE-1 and GSK-3β: molecular dynamics simulations, binding energy, and network analysis to identify first-in-class dual inhibitors against Alzheimer’s disease Akhil KumarGaurava SrivastavaAshok Sharma Original Paper 24 July 2017 Article: 239
An evaluation of the reliability of the characterization of the porous structure of activated carbons based on incomplete nitrogen adsorption isotherms Mirosław KwiatkowskiBassim H. Hameed Original Paper 22 July 2017 Article: 238
Theoretical insight into the solvent effect of H2O and formamide on the cooperativity effect in HMX complex Rui-hong MengXiong CaoLi-shuang Hu Original Paper 22 July 2017 Article: 237
Conceptual DFT analysis of the regioselectivity of 1,3-dipolar cycloadditions: nitrones as a case of study Ramón Alain Miranda-QuintanaMarco Martínez GonzálezChristophe Morell Original Paper 22 July 2017 Article: 236
Prediction of the lowest charge-transfer excited-state energy at the donor–acceptor interface in a condensed phase using ground-state DFT calculations with generalized Kohn–Sham functionals Shaohui ZhengMengyue XiaoXue Chen Original Paper 22 July 2017 Article: 235
A DFT study of hydrogen and methane activation by B(C6F5)3/P(t-Bu)3 and Al(C6F5)3/P(t-Bu)3 frustrated Lewis pairs Nery Villegas-EscobarAlejandro Toro-LabbéLuis Rincon Original Paper 21 July 2017 Article: 234
Insight into π-hole interactions containing the inorganic heterocyclic compounds S2N2/SN2P2 Bo LuXueying ZhangYanli Zeng Original Paper 20 July 2017 Article: 233
Exploring the potential energy surface of novel [H, S, Se, Br] species: a high level first principle study S. U. A. RamjaunyI. A. AlswaidanP. Ramasami Original Paper 20 July 2017 Article: 232
Aromaticity of graphene nanoflakes in a new way: fragment analysis by combination of the nucleus-independent chemical shifts and the anisotropy of current induced density Qing LiChun-Min LiZhong-Min Su Original Paper 19 July 2017 Article: 231
Inhibition mechanism of CDK-2 and GSK-3β by a sulfamoylphenyl derivative of indoline—a molecular dynamics study Przemysław Czeleń Original Paper Open access 19 July 2017 Article: 230
Controlling activation barrier by carbon nanotubes as nano-chemical reactors Alia MéjriFabien PicaudBahoueddine Tangour Original Paper 18 July 2017 Article: 229
Modeling and investigation of new explosive materials based on N-(3,5-dimethyl-2,4,6-trinitrophenyl)-1H-1,2,4-triazol-3-amine Jelena TamulieneJonas SarlauskasSvajone Bekesiene Original Paper 18 July 2017 Article: 228
Probing the binding affinities of imipenem and ertapenem for outer membrane carboxylate channel D1 (OccD1) from P. aeruginosa: simulation studies Kamolrat SomboonJitti NiramitranonPrapasiri Pongprayoon Original Paper 17 July 2017 Article: 227
Melting of polymeric DNA double helix at elevated temperature: a molecular dynamics approach Sangeeta KunduSanchita MukherjeeDhananjay Bhattacharyya Original Paper 17 July 2017 Article: 226
Tuning the electronic and optical properties of NDT-based conjugated polymers by adopting fused heterocycles as acceptor units: a theoretical study Na ChengChangqiao ZhangYongjun Liu Original Paper 14 July 2017 Article: 225
Thermodynamic DFT analysis of natural gas Abel F. G. NetoMuhammad N. HudaAntonio M. J. C. Neto Original Paper 14 July 2017 Article: 224
Benchmarking semiempirical and DFT methods for the interaction of thiophene and diethyl sulfide molecules with a Ti(OH)4(H2O) cluster Alexander V. VorontsovPanagiotis G. Smirniotis Original Paper 13 July 2017 Article: 223
The functionalization of carbon nanotubes to enhance the efficacy of the anticancer drug paclitaxel: a molecular dynamics simulation study Hassan HashemzadehHeidar Raissi Original Paper 12 July 2017 Article: 222
The DFT-NEGF scrutiny of doped fullerene junctions Milanpreet KaurRavinder Singh SawhneyDerick Engles Original Paper 12 July 2017 Article: 221
Ab initio study of hydrogen bonding in the H3PO2 dimer and H3PO2–DMF complex Irina V. FedorovaLyubov P. Safonova Original Paper 08 July 2017 Article: 220
A novel method for constructing continuous intrinsic surfaces of nanoparticles Daniel T. AllenChristian D. Lorenz Original Paper Open access 03 July 2017 Article: 219