journal of molecular modeling سال:2018 - دوره:24

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journal of molecular modeling
سال:2018 - دوره:24 - شماره:12

A Feynman dispersion correction: a proof of principle for MNDO - صفحه:0-0 A multiscale scheme for simulating polymer Tg - صفحه:0-0 An Occam’s razor approach to chemical hardness: lex parsimoniae - صفحه:0-0 Binding of histamine to the H1 receptor—a molecular dynamics study - صفحه:0-0 DFT study of the dual catalytic role of L-proline in the aldol reaction and the effect of water on it - صفحه:0-0 Donor functionalized quinoline based organic sensitizers for dye sensitized solar cell (DSSC) applications: DFT and TD-DFT investigations - صفحه:0-0 Effect of methyl substituents in the reactivity of methylxanthines - صفحه:0-0 Electroic and optical properties of germanene/MoS2 heterobilayers: first principles study - صفحه:0-0 Evaluating apoenzyme–coenzyme–substrate interactions of methane monooxygenase with an engineered active site for electron harvesting: a computational study - صفحه:0-0 Exploring the binding properties of agonists interacting with glucocorticoid receptor: an in silico approach - صفحه:0-0 Exploring the potential of iron to replace ruthenium in photosensitizers: a computational study - صفحه:0-0 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 - صفحه:0-0 In silico assessment of new progesterone receptor inhibitors using molecular dynamics: a new insight into breast cancer treatment - صفحه:0-0 Probing the mechanism of SIRT1 activation by a 1,4-dihydropyridine - صفحه:0-0 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 - صفحه:0-0 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 - صفحه:0-0 Theoretical investigation of auxiliary electronic acceptors in modifying D-D-π-A sensitizers for dye-sensitized solar cells - صفحه:0-0