摘要：In this work, the intra-EDA method, which is a recently developed energy decomposition analysis scheme for intramolecular non-covalent interaction is extended from gas phase to solvated environment. It is the first analysis scheme that performs analysis for intramolecular interaction in solution. By fragmentation scheme, a molecule is divided into intramolecular interacting fragments and environmental fragments via single bond homolysis breaking. The solvent effect is taken into account by implicit solvation model. Intramolecular interaction free energy is estimated as the separated treatment of inter-fragment interactions in dielectric environment. The analysis results highlight the importance of solvent effects to intramolecular non-covalent interaction.

摘要：The photo-induced ultrafast electron dynamics in both anatase and rutile TiO_(2) are investigated by using the Boltzmann transport equation with the explicit incorporation of electron-phonon scattering *** structural parameters required for dynamic simulations are obtained from ab initio *** results show that although the longitudinal optical modes significantly affect the electron energy relaxation dynamics in both phases due to strong Fr?hlich-type couplings,the detailed relaxation mechanisms have obvious *** the case of a single band,the energy relaxation time in anatase is 24.0 fs,twice longer than 11.8 fs in *** discrepancy is explained by the different diffusion distributions over the electronic Bloch states and different scattering contributions from acoustic modes in the two *** for the multiple-band situation involving the lowest six conduction bands,the predicted overall relaxation times are about 47 fs and 57 fs in anatase and rutile,respectively,very different from the case of the single *** slower relaxation in rutile is attributed to the existence of multiple rate-controlled steps during the dynamic *** present findings may be helpful to control the electron dynamics for designing efficient TiO_(2)-based devices.

摘要：The interaction between Amyloid β(Aβ) peptide and acetylcholine receptor is the key for our understanding of how Aβ fragments block the ion channels within the synapses and thus induce Alzheimer’s ***,molecular docking and molecular dynamics(MD)simulations were performed for the structural dynamics of the docking complex consisting of Aβ and α7-n ACh R(α7 nicotinic acetylcholine receptor),and the inter-molecular interactions between ligand and receptor were *** results show that Aβ_(25-35) is bound toα7-n ACh R through hydrogen bonds and complementary shape,and the Aβ_(25-35) fragments would easily assemble in the ion channel of α7-n ACh R,then block the ion transfer process and induce neuronal *** simulated amide-I band of Aβ_(25-35) in the complex is located at 1650.5 cm^(-1),indicating the backbone of Aβ_(25-35) tends to present random coil conformation,which is consistent with the result obtained from cluster *** existing drugs were used as templates for virtual screening,eight new drugs were designed and semi-flexible docking was performed for their *** results show that,the interactions between new drugs and α7-n ACh R are strong enough to inhibit the aggregation of Aβ_(25-35) fragments in the ion channel,and also be of great potential in the treatment of Alzheimer’s disease.