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Hardness maximization or equalization? New insights and quantitative relations between hardness increase and bond dissociation energy László von Szentpály Original Paper 01 July 2017 Article: 217
Perturbation of hydrogen bonding in hydrated pyrrole-2-carboxaldehyde complexes Meenakshi RanaPapia Chowdhury Original Paper 30 June 2017 Article: 216
Intramolecular versus intermolecular hydrogen bonds in a novel conjugated dimethylamino-benzylidene-amino-2-naphthoic acid Schiff base Ibrahim Ahmed Z. Al-Ansari Original Paper 30 June 2017 Article: 215
Effects of varying the 6-position oxidation state of hexopyranoses: a systematic comparative computational analysis of 48 monosaccharide stereoisomers Alison E. VickmanDaniel C. AshleyNicola L. B. Pohl Original Paper 27 June 2017 Article: 214
Identification and characterization of intramolecular γ-halo interaction in d0 complexes: a theoretical approach Tanay DebnathTamalika AshAbhijit K. Das Original Paper 24 June 2017 Article: 213
Decoupled side chain and backbone dynamics for proton translocation – M2 of influenza A Monoj Mon KalitaWolfgang B. Fischer Original Paper 23 June 2017 Article: 212
Prediction of self-assemblies of sodium dodecyl sulfate and fragrance additives using coarse-grained force fields Chunwei YangZhe ShenHuai Sun Original Paper 22 June 2017 Article: 211
Interaction of the interleukin 8 protein with a sodium dodecyl sulfate micelle: A computer simulation study Hector Dominguez Original Paper 22 June 2017 Article: 210
A QM/MM study on the enzymatic inactivation of cefotaxime Ignacio LizanaEduardo J. Delgado Original Paper 20 June 2017 Article: 209
Potential inhibitory effect of indolizine derivatives on the two enzymes: nicotinamide phosphoribosyltransferase and beta lactamase, a molecular dynamics study Beata SzeflerPrzemysław Czeleń Original Paper Open access 20 June 2017 Article: 208
Donation and back-donation analyzed through a charge transfer model based on density functional theory Ulises Orozco-ValenciaJosé L. GázquezAlberto Vela Original Paper 20 June 2017 Article: 207
Salt-bridge networks within globular and disordered proteins: characterizing trends for designable interactions Sankar BasuDebasish Mukharjee Original Paper 19 June 2017 Article: 206
Is the hydrophobic core a universal structural element in proteins? Barbara KalinowskaMateusz BanachIrena Roterman Original Paper Open access 16 June 2017 Article: 205
Stability of rolled-up GaAs nanotubes Júnio C. F. SilvaJosé D. dos SantosElson Longo Original Paper 16 June 2017 Article: 204
Energetics and reactivity of small beryllium deuterides Ivan SukubaAlexander KaiserMichael Probst Original Paper Open access 16 June 2017 Article: 203
An in-silico insight into the substrate binding characteristics of the active site of amorpha-4, 11-diene synthase, a key enzyme in artemisinin biosynthesis Habib EslamiSeyed Kaveh MohtashamiHamzeh Rahimi Original Paper 15 June 2017 Article: 202
A novel way to calculate the diffusivity of water in carbon nanotubes Lei LiHui ZhangXiaofeng Yang Original Paper 10 June 2017 Article: 201
Theoretical analysis of the binding of iron(III) protoporphyrin IX to 4-methoxyacetophenone thiosemicarbazone via DFT-D3, MEP, QTAIM, NCI, ELF, and LOL studies Nyiang Kennet NkungliJulius Numbonui Ghogomu Original Paper 09 June 2017 Article: 200
The addition reactions of germylenoid H2GeAlCl3 with ethylene: a theoretical investigation Mingxia ZhangWenzuo LiJianbo Cheng Original Paper 07 June 2017 Article: 199
Configurations and characteristics of boron and B36 clusters Shuhong XuRenjie DongYiping Cui Review 07 June 2017 Article: 198
EPSP synthase flexibility is determinant to its function: computational molecular dynamics and metadynamics studies Luís Fernando Saraiva Macedo TimmersAntônio M. S. NetoOsmar Norberto de Souza Original Paper 07 June 2017 Article: 197
Experimental and theoretical description of the optical properties of Myrcia sylvatica essential oil Andriele da Silva PradoLuciano Almeida LealWiliam Ferreira da Cunha Original Paper 06 June 2017 Article: 196