Pnictogen bonding in pyrazine•PnX5 (Pn = P, As, Sb and X = F, Cl, Br) complexes Jindřich FanfrlíkWiktor ZierkiewiczPavel Hobza Original Paper 30 October 2017 Article: 328
Force field parametrization of hydrogenoxalate and oxalate anions with scaled charges Ondřej KroutilMilan PředotaMartin Kabeláč Original Paper 28 October 2017 Article: 327
Antioxidant activity of omega-3 derivatives and their delivery via nanocages and nanocones: DFT and experimental in vivo investigation Houshang NajafiSaeed Changizi-AshtiyaniMeysam Najafi Original Paper 28 October 2017 Article: 326
Theoretically predicted ferrocene analogues with triplet aromatic CB5H5 ligands Shuqing ZhangYuhan DuanJianhua Hou Original Paper 26 October 2017 Article: 325
Effect of host framework on the diffusion process in microporous material: a molecular dynamics simulation investigation Anirban SharmaPradip Kr. Ghorai Original Paper 25 October 2017 Article: 324
Exploring the crizotinib resistance mechanism of NSCLC with the L1196M mutation using molecular dynamics simulation Maryam KayFariba Dehghanian Original Paper 24 October 2017 Article: 323
Bidimensional perovskite systems for spintronic applications Jorge PiloÁlvaro MirandaMiguel Cruz-Irisson Original Paper 24 October 2017 Article: 322
Catalytic coupling reaction mechanism of 4-nitrobenzenethiol on silver clusters: a density functional theoretical study Xiao ChenWei WeiAnmin Tian Original Paper 23 October 2017 Article: 321
Steered molecular dynamics simulation of the binding of the bovine auxilin J domain to the Hsc70 nucleotide-binding domain You-Lin XueLei ZhouYoutao Song Original Paper 23 October 2017 Article: 320
Pressure-induced improvement in symmetry and change in electronic properties of SnSe Jingjing PengWei LiQinyu He Original Paper 23 October 2017 Article: 319
Structures and stabilities of naturally occurring cyclodextrins: a theoretical study of symmetrical conformers Juan José Gamboa-CarballoVijay Kumar RanaUlises Jáuregui-Haza Original Paper 20 October 2017 Article: 318
What do docking and QSAR tell us about the design of HIV-1 reverse transcriptase nonnucleoside inhibitors? Agata PanethWojciech PłonkaPiotr Paneth Original Paper Open access 19 October 2017 Article: 317
Substituent effects on the electronic structures and nonlinear optical properties of Li-doped nano-carbon bowl Yao-Dong SongLiang WangLi-Ming Wu Original Paper 19 October 2017 Article: 316
A novel dihydrocoumarin under experimental and theoretical characterization W. F. VazJ. M. F. CustodioH. B. Napolitano Original Paper 18 October 2017 Article: 315
Band-gap engineering of halogenated silicon nanowires through molecular doping Francisco de SantiagoAlejandro TrejoMiguel Cruz-Irisson Original Paper 16 October 2017 Article: 314
Modeling the secondary structures of the peptaibols antiamoebin I and zervamicin II modified with D-amino acids and proline analogues Tarsila G. CastroNuno M. MicaêloManuel Melle-Franco Original Paper 16 October 2017 Article: 313
Theoretical investigation on the water-assisted excited-state proton transfer of 7-azaindole derivatives: substituent effect Jiacheng YiHua Fang Original Paper 14 October 2017 Article: 312
Effect of single-residue bulges on RNA double-helical structures: crystallographic database analysis and molecular dynamics simulation studies Angana RayAnkita AgarwalDhananjay Bhattacharyya Original Paper 14 October 2017 Article: 311
Structural and electronic study of iron-based dye sensitizers for solar cells using DFT/TDDFT Assia BourouinaMâammar Rekhis Original Paper 12 October 2017 Article: 310
Nano-scale simulation based study of creep behavior of bimodal nanocrystalline face centered cubic metal Md. MerajSnehanshu Pal Original Paper 11 October 2017 Article: 309
When theory meets experiment: the PD-1 challenge Marawan AhmedKhaled Barakat Short Comments 10 October 2017 Article: 308
Dinuclear adducts of di-o-iminoquinone ligands with CoII diketonates: computational insights into two-step valence tautomeric rearrangements A. A. StarikovaА. G. StarikovV. I. Minkin Original Paper 09 October 2017 Article: 307
Surfactant chain length and concentration influence on the interfacial tension of two immiscible model liquids: a coarse–grained approach R. Catarino CentenoR. A. Bustamante-RendónA. Gama Goicochea Original Paper 06 October 2017 Article: 306
Molecular modeling studies of structural properties of polyvinyl alcohol: a comparative study using INTERFACE force field Lukasz RadosinskiKarolina Labus Review 05 October 2017 Article: 305
LiGRO: a graphical user interface for protein–ligand molecular dynamics Luciano Porto KagamiGustavo Machado das NevesVera Lucia Eifler-Lima Software Report 04 October 2017 Article: 304
Erratum to: First hyperpolarizability of cyclooctatetraene modulated by alkali and alkaline earth metals Ria Sinha RoyAvijit MondalPrasanta K. Nandi Erratum 04 October 2017 Article: 303