Molecular dynamics simulation studies on crambin,BPTI(298 K,in vacuo)have been performed by ABEEM/MM method.Some structural properties were discussed.The results show fair consistency with those from X-ray experiment....Molecular dynamics simulation studies on crambin,BPTI(298 K,in vacuo)have been performed by ABEEM/MM method.Some structural properties were discussed.The results show fair consistency with those from X-ray experiment.Moreover,ABEEM/MM model can properly describe the interactions of hydrogen bond of protein systems.展开更多
Molecular dynamics simulation on BPTI (biovine pancreatic trypsin inhibitor) aqueous solution has been performed for the first time in terms of the atom-bond electronegativity equalization method fused with molecular ...Molecular dynamics simulation on BPTI (biovine pancreatic trypsin inhibitor) aqueous solution has been performed for the first time in terms of the atom-bond electronegativity equalization method fused with molecular mechanics (ABEEM/MM). The simulated parameters including ABEEM parameters and force field parameters have been tested. Some structural properties including root-mean-square deviations of atomic coordinates and radial distribution functions were studied by ABEEM/MM fluctuating charge method. The results demonstrate that this model can obtain reasonable structural properties compared with experimental crystal data. The radial distribution functions indicate that ABEEM/MM method can well embody the electrostatic polarizations between protein molecule and its surrounding solvent waters.展开更多
Single-component organic solar cells(SCOSCs)with high stability and simplified fabrication process are supposed to accelerate the commercialization of organic photovoltaics.However,the types of photo-active materials ...Single-component organic solar cells(SCOSCs)with high stability and simplified fabrication process are supposed to accelerate the commercialization of organic photovoltaics.However,the types of photo-active materials and photovoltaic performance of SCOSCs are still far lagging behind the bulk-heterojunction type organic solar cells(BHJ OSCs).It is still an arduous task to introduce new photo-active materials into SCOSCs,aiming to improve the efficiencies of SCOSCs.One feasible way is to construct double-cable polymers with new structures and tune conformation,morphology and mobility for the improvement in power conversion efficiencies(PCEs).Hence,in this work,we constructed a new double-cable polymer PBTT-BPTI by introducing fused core 5,7-dibromo-2,3-bis(2-ethylhexyl)benzo[1,2-b:4,5-c’]dithiophene-4,8-dione(TTDO)into the main backbone and benzo[ghi]-perylene triimide(BPTI)unit into the side chain.Both of the two units show strong electron-withdrawing property,which are expected to broaden absorption spectra and enhance intermolecular interaction.The double-cable polymer exhibited a broad absorption in the range of 300-700 nm with an optical band gap(E_(g))of 1.79 eV.The PCE of PBTT-BPTI-based SCOSCs was 2.15%,which may be limited by the unconstructed efficient electron transporting channels.展开更多
基金the National Natural Science Foundation of China(No.20633050 and 20403007)
文摘Molecular dynamics simulation studies on crambin,BPTI(298 K,in vacuo)have been performed by ABEEM/MM method.Some structural properties were discussed.The results show fair consistency with those from X-ray experiment.Moreover,ABEEM/MM model can properly describe the interactions of hydrogen bond of protein systems.
基金the National Natural Science Foundation of China (Grant Nos. 20633050 and 20403007)
文摘Molecular dynamics simulation on BPTI (biovine pancreatic trypsin inhibitor) aqueous solution has been performed for the first time in terms of the atom-bond electronegativity equalization method fused with molecular mechanics (ABEEM/MM). The simulated parameters including ABEEM parameters and force field parameters have been tested. Some structural properties including root-mean-square deviations of atomic coordinates and radial distribution functions were studied by ABEEM/MM fluctuating charge method. The results demonstrate that this model can obtain reasonable structural properties compared with experimental crystal data. The radial distribution functions indicate that ABEEM/MM method can well embody the electrostatic polarizations between protein molecule and its surrounding solvent waters.
基金jointly supported by National Key R&D Program of China(Nos.2018YFA0208504,2017YFA0204702)National Natural Science Foundation of China(Nos.51773207,21574138,21905018)+2 种基金Natural Science Foundation of Hebei Province(No.B2020201032)further supported by the Fundamental Research Funds for the Central Universities(No.XK1802-2)Open Project of State Key Laboratory of Supramolecular Structure and Materials(No.sklssm202043)。
文摘Single-component organic solar cells(SCOSCs)with high stability and simplified fabrication process are supposed to accelerate the commercialization of organic photovoltaics.However,the types of photo-active materials and photovoltaic performance of SCOSCs are still far lagging behind the bulk-heterojunction type organic solar cells(BHJ OSCs).It is still an arduous task to introduce new photo-active materials into SCOSCs,aiming to improve the efficiencies of SCOSCs.One feasible way is to construct double-cable polymers with new structures and tune conformation,morphology and mobility for the improvement in power conversion efficiencies(PCEs).Hence,in this work,we constructed a new double-cable polymer PBTT-BPTI by introducing fused core 5,7-dibromo-2,3-bis(2-ethylhexyl)benzo[1,2-b:4,5-c’]dithiophene-4,8-dione(TTDO)into the main backbone and benzo[ghi]-perylene triimide(BPTI)unit into the side chain.Both of the two units show strong electron-withdrawing property,which are expected to broaden absorption spectra and enhance intermolecular interaction.The double-cable polymer exhibited a broad absorption in the range of 300-700 nm with an optical band gap(E_(g))of 1.79 eV.The PCE of PBTT-BPTI-based SCOSCs was 2.15%,which may be limited by the unconstructed efficient electron transporting channels.
