Identification of new promising Plasmodium falciparum superoxide dismutase allosteric inhibitors through hierarchical pharmacophore-based virtual screening and molecular dynamics Janay Stefany Carneiro AraujoBruno Cruz de SouzaFranco Henrique Andrade Leite Original Paper 28 July 2018 Article: 220
Quantum-mechanical investigation of tetrel bond characteristics based on the point-of-charge (PoC) approach Mahmoud A. A. IbrahimNayra A. M. MoussaMohamed E. A. Safy Original Paper 27 July 2018 Article: 219
Examining the reaction between antioxidant compounds and 2,2-diphenyl-1-picrylhydrazyl (DPPH) through a computational investigation Eduardo N. MacielShawan K. C. AlmeidaGabriel L. C. de Souza Original Paper 27 July 2018 Article: 218
Exploring triazine and heptazine based self assembled molecular materials through first principles investigations Ankush SinghalSrinivasu KancharlapalliSwapan K. Ghosh Original Paper 26 July 2018 Article: 217
Distributed Gaussian orbitals for the description of electrons in an external potential Léa BrookeAlejandro Diaz-MarquezJ. A. Berger Original Paper 26 July 2018 Article: 216
Chiral recognition of liquid phase dimers from gamma-valerolactone racemic mixture Felippe M. ColombariAndré F. de MouraLuiz Carlos G. Freitas Original Paper 26 July 2018 Article: 215
Electronegativity—a perspective Peter PolitzerJane S. Murray Original Paper 23 July 2018 Article: 214
SCI: a robust and reliable density-based descriptor to determine multiple covalent bond orders Ying HuangLianghong LiuShubin Liu Original Paper 21 July 2018 Article: 213
Information equilibria, subsystem entanglement, and dynamics of the overall entropic descriptors of molecular electronic structure Roman F. Nalewajski Original Paper Open access 19 July 2018 Article: 212
The electrostatic embedding contribution to DFT calculations of ligand-amino acid residues interaction Tamires C. da Silva RibeiroMarcelo L. LyraVinícius Manzoni Original Paper 19 July 2018 Article: 211
Computational study of the NO, SO2, and NH3 adsorptions on fragments of 3N-graphene and Al/3N graphene Yao-Dong SongLiang WangQian-Ting Wang Original Paper 18 July 2018 Article: 210
Elucidation of the molecular and electronic structures of some magic silver clusters Agn (n = 8, 18, 20) Pham Vu NhatNguyen Thanh SiMinh Tho Nguyen Original Paper 18 July 2018 Article: 209
A coarse-grained approach to studying the interactions of the antimicrobial peptides aurein 1.2 and maculatin 1.1 with POPG/POPE lipid mixtures G. E. BalattiM. F. MartiniM. Pickholz Original Paper 17 July 2018 Article: 208
Characterization of the interactions between coumarin-derivatives and acetylcholinesterase: Examination by NMR and docking simulations Nazish U. TanoliSheraz A. K. TanoliZaheer Ul-Haq Original Paper 14 July 2018 Article: 207
The neural γ2α1β2α1β2 gamma amino butyric acid ion channel receptor: structural analysis of the effects of the ivermectin molecule and disulfide bridges Meral AyanSebnem Essiz Original Paper 14 July 2018 Article: 206
Nonlinear optical properties of aluminum nitride nanotubes doped by excess electron: a first principle study Tang-Mi YuanShao-Li LiuQing-Zhong Li Original Paper 14 July 2018 Article: 205
Electronic and optical properties of C24, C12X6Y6, and X12Y12 (X = B, Al and Y = N, P) Debolina PaulJyotirmoy DebUtpal Sarkar Original Paper 14 July 2018 Article: 204
A quantitative tool to establish magic number clusters, ε3, applied in small silicon clusters, Si2-11 Gabriel F. S. FernandesFrancisco B. C. MachadoLuiz F. A. Ferrão Original Paper 13 July 2018 Article: 203
Importance of amino acids Leu135 and Tyr236 for the interaction between EhCFIm25 and RNA: a molecular dynamics simulation study Juan David Ospina-VillaJuan García-ContrerasAbsalom Zamorano-Carrillo Original Paper 12 July 2018 Article: 202
MP2-IQA: upscaling the analysis of topologically partitioned electron correlation Arnaldo F. SilvaPaul L. A. Popelier Original Paper Open access 11 July 2018 Article: 201
Electrical tree inhibition by SiO2/XLPE nanocomposites: insights from first-principles calculations Xiaonan ZhengYang LiuYa Wang Original Paper 09 July 2018 Article: 200
Theoretical study on host-guest interaction between pillar[4]arene and molecules or ions Chao ShenZhenyu GongJu Xie Original Paper 09 July 2018 Article: 199
Reactivity of pyrazole derivatives with halomethanes: A DFT theoretical study Monia ChebbiYoussef Arfaoui Original Paper 09 July 2018 Article: 198
Theoretical study on the structure and reactions of uranium fluorides Bárbara M. T. C. PeluzoBreno R. L. Galvão Original Paper 07 July 2018 Article: 197
A genetic algorithm survey on closed-shell atomic nitrogen clusters employing a quantum chemical approach M. X. SilvaF. T. SilvaJ. C. Belchior Original Paper 07 July 2018 Article: 196
Copper-catalyzed cyclopropanation reaction of but-2-ene Beatriz AnguloClara I. HerreríasLuis Salvatella Original Paper 05 July 2018 Article: 195
A computational study on the endohedral alkali metal and ion B40 nanocluster Zahra RostamiFatemeh Firoznasab Original Paper 05 July 2018 Article: 194
Quantum-chemical simulations of the hydration of Pb(II) ion: structure, hydration energies, and pKa1 value Andrey M. KuznetsovAlexey N. MasliyGregory V. Korshin Original Paper 04 July 2018 Article: 193
Electronic properties of FeCl3 and CrO3 interacting with GaN nanotubes from density functional calculations Caio Caetano RibeiroJaldyr de Jesus Gomes Varela Jr.Silvete Guerini Original Paper 04 July 2018 Article: 192
Molecular dynamics simulations suggest why the A2058G mutation in 23S RNA results in bacterial resistance against clindamycin Katarzyna Kulczycka-MierzejewskaJoanna SadlejJoanna Trylska Original Paper Open access 03 July 2018 Article: 191
Structure and stability of propellane-like E\(_{2}\textit {E}_{2}^{\prime }\textit {E}_{2}^{\prime \prime }\textit {H}_{6}\) Ann-Christin AndresJulian BeckmannMichael Springborg Original Paper 03 July 2018 Article: 190
Nitro derivatives of triazetidine: potential high energy density materials Katelynn J. EdgehouseDavid W. Ball Original Paper 03 July 2018 Article: 189