A theoretical biogenesis overview of diterpenes isolated from Salvia microphylla J. Alejandro Posada-SalgadoElihú BautistaKarina Martinez-Mayorga Short Comments 10 November 2015 Article: 306
A theoretical investigation into the strength of N–NO2 bonds, ring strain and electrostatic potential upon formation of intermolecular H-bonds between HF and the nitro group in nitrogen heterocyclic rings C n H2n N–NO2 (n = 2–5), RDX and HMX Bao-guo WangFu-de RenWen-jing Shi Original Paper 03 November 2015 Article: 302
Theoretical study of the oxidation mechanisms of thiophene initiated by hydroxyl radicals Abolfazl ShiroudiMichael S. Deleuze Original Paper 03 November 2015 Article: 301
Tuning of chalcogen bonds by cation–π interactions: cooperative and diminutive effects Mehdi D. EsrafiliNasibeh SaeidiMohammad Solimannejad Original Paper 03 November 2015 Article: 300
Design, synthesis, and characterization of BRC4 mutants based on the crystal structure of BRC4-RAD51(191–220) Dongxin ZhaoKui Lu Original Paper 02 November 2015 Article: 299
Molecular design and screening of energetic nitramine derivatives Alka DeviSonal DeswalVikas D. Ghule Original Paper 30 October 2015 Article: 298
Substituent effects on the croconate dyes in dye sensitized solar cell applications: a density functional theory study Ramesh Kumar ChitumallaManho LimJoonkyung Jang Original Paper 30 October 2015 Article: 297
Theoretical insight into the conversion of xylose to furfural in the gas phase and water Meng WangChao LiuXiaoxiao Xu Original Paper 30 October 2015 Article: 296
Theoretical study on monometallic cyanide cluster fullerenes MCN@C74 (M=Y, Tb) Xu GaoLi-Juan ZhaoDong-Lai Wang Original Paper 30 October 2015 Article: 295
Improving protein-ligand docking with flexible interfacial water molecules using SWRosettaLigand Linqing LiWeiwei XuQiang Lü Original Paper 30 October 2015 Article: 294
Investigation of the antioxidant and radical scavenging activities of some phenolic Schiff bases with different free radicals Zoran MarkovićJelena ĐorovićDušica Simijonović Original Paper 27 October 2015 Article: 293
Molecular modeling studies demonstrate key mutations that could affect the ligand recognition by influenza AH1N1 neuraminidase Gema L. Ramírez-SalinasJ. García-MachorroJ. Correa-Basurto Original Paper 26 October 2015 Article: 292
Unraveling the performance of dispersion-corrected functionals for the accurate description of weakly bound natural polyphenols Florent Di MeoImene BayachJuan-Carlos Sancho-García Original Paper 26 October 2015 Article: 291
Optimization of enrofloxacin-imprinted polymers by computer-aided design Zhengqiang DaiJunbo LiuRuifa Jin Original Paper 26 October 2015 Article: 290
Pharmacophore modeling, 3D-QSAR, and docking study of pyrozolo[1,5-a]pyridine/4,4-dimethylpyrazolone analogues as PDE4 selective inhibitors Naga Srinivas TripuraneniMohammed Afzal Azam Original Paper 26 October 2015 Article: 289
A piecewise lookup table for calculating nonbonded pairwise atomic interactions Jinping LuoLijun LiuDaihui Lu Original Paper 19 October 2015 Article: 288
Scorpion toxins prefer salt solutions Azadeh NikoueeMorteza KhabiriLukasz Cwiklik Original Paper 16 October 2015 Article: 287
A comparative interplay between small heterorings and hypofluorous acids Boaz G. Oliveira Original Paper 16 October 2015 Article: 286
Application of polythiophene to methanol vapor detection: an ab initio study Ali Shokuhi Rad Original Paper 15 October 2015 Article: 285
Towards predictive docking at aminergic G-protein coupled receptors Jan JakubíkEsam E. El-FakahanyVladimír Doležal Original Paper 09 October 2015 Article: 284
Investigation of differences in the binding affinities of two analogous ligands for untagged and tagged p38 kinase using thermodynamic integration MD simulation Ying-Chieh SunWen-Chi HsuKai-Hsiang Cheng Original Paper 08 October 2015 Article: 283
Ligand similarity guided receptor selection enhances docking accuracy and recall for non-nucleoside HIV reverse transcriptase inhibitors Richard A. StantonJames H. NettlesRaymond F. Schinazi Original Paper 08 October 2015 Article: 282
New insights into the effects of alloying Pt with Ni on oxygen reduction reaction mechanisms in acid medium: a first-principles study Li-Hui Ou Original Paper 08 October 2015 Article: 281
Artocarpus altilis CG-901 alters critical nodes in the JH1-kinase domain of Janus kinase 2 affecting upstream JAK/STAT3 signaling Oyekanmi NashOlaposi OmotuyiLucy Ogbadu Original Paper 07 October 2015 Article: 280
The CO oxidation mechanism on small Pd clusters. A theoretical study Julio César González-TorresVirineya BertinOscar Olvera-Neria Original Paper 05 October 2015 Article: 279
Theoretical and experimental studies on three new coordination complexes of Co(II), Ni(II), and Cu(II) with 2,4-dichloro-6-{(E)-[(5-chloro-2 sulfanylphenyl)imino]methyl}phenol Schiff base ligand Brajendra S. KusmariyaA. P. Mishra Original Paper 05 October 2015 Article: 278