Evaluating apoenzyme–coenzyme–substrate interactions of methane monooxygenase with an engineered active site for electron harvesting: a computational study Sikai ZhangRaghupathy KarthikeyanSandun D. Fernando Original Paper 29 November 2018 Article: 347
Binding of histamine to the H1 receptor—a molecular dynamics study Christian A. SöldnerAnselm H. C. HornHeinrich Sticht Original Paper 29 November 2018 Article: 346
Structures of the neutral and positively charged forms of the 4,4′,4″-tris(N,N-phenyl-3-methylphenylamino)triphenylamine (m-MTDATA) molecule and its dimer, and charge localization in the corresponding cationic species Andrey SafonovElena RykovaAlexander Bagaturyants Original Paper 28 November 2018 Article: 345
First report of a planar and a quasi-planar Al13+ cluster having localized antiaromatic deltas within an aromatic sea: NICS, ELF, AIM, and AdNDP bonding analysis Surajit GuinSourav Ranjan GhoshAtish Dipankar Jana Original Paper 24 November 2018 Article: 344
Donor functionalized quinoline based organic sensitizers for dye sensitized solar cell (DSSC) applications: DFT and TD-DFT investigations P. PounrajV. MohankumarP. Ramasamy Original Paper 23 November 2018 Article: 343
Exploring the binding properties of agonists interacting with glucocorticoid receptor: an in silico approach Samith RathnayakeSamantha Weerasinghe Original Paper 20 November 2018 Article: 342
Exploring the potential of iron to replace ruthenium in photosensitizers: a computational study Srikanth MalladiSoujanya YarasiG. Narahari Sastry Original Paper 20 November 2018 Article: 341
Probing the mechanism of SIRT1 activation by a 1,4-dihydropyridine Debashri MannaRajabrata BhuyanRita Ghosh Original Paper 17 November 2018 Article: 340
Theoretical investigation of auxiliary electronic acceptors in modifying D-D-π-A sensitizers for dye-sensitized solar cells Yanlin SongXiaofang LuZhiyuan Geng Original Paper 15 November 2018 Article: 339
A Feynman dispersion correction: a proof of principle for MNDO Maximilian KriebelKonstantin WeberTimothy Clark Original Paper 15 November 2018 Article: 338
In silico assessment of new progesterone receptor inhibitors using molecular dynamics: a new insight into breast cancer treatment Vahid ZarezadeMarzie AbolghasemiMohammad Behbahani Original Paper 10 November 2018 Article: 337
Studying the chemical reactivity properties of the target tumor-environment tripeptides NGR (asparagine-glycine-arginine) and RGD (arginine-glycine-aspartic acid) in their interactions with tamoxifen through conceptual density functional theory Linda-Lucila Landeros-MartínezDaniel Glossman-MitnikNorma Flores-Holguín Original Paper 09 November 2018 Article: 336
DFT study of the dual catalytic role of L-proline in the aldol reaction and the effect of water on it Yasaman NobakhtNematollah Arshadi Original Paper 06 November 2018 Article: 334
Electroic and optical properties of germanene/MoS2 heterobilayers: first principles study Hao LiYue YuAiping Fu Original Paper 06 November 2018 Article: 333
An Occam’s razor approach to chemical hardness: lex parsimoniae Peter PolitzerJane S. Murray Original Paper 06 November 2018 Article: 332
Effect of methyl substituents in the reactivity of methylxanthines Cristina CoquisArlette RichaudFrancisco Méndez Original Paper 03 November 2018 Article: 331