Molecular dynamic simulations and molecular docking are performed to study the conformations and hydrogen bonding interactions of ACE inhibitory tripeptide VEF. Intramolecular distance, radius of gyration, solvent-acc...Molecular dynamic simulations and molecular docking are performed to study the conformations and hydrogen bonding interactions of ACE inhibitory tripeptide VEF. Intramolecular distance, radius of gyration, solvent-accessible surface, and root-mean-square deviations are used to characterize the properties of VEF in aqueous solution. The VEF molecule is highly flexible in water and conformations can shift between the extended and folded states. The VEF molecule exists in extended state mostly in aqueous solution and the conformations bonded with ACE are also the extended ones. The findings indicate that MD simulations have a good agreement with the molecular docking analysis.展开更多
Based on perfect rotational isomeric state model of polyethylene chain without any torsional stretch or chain twisting, the separation distance between a zig-zag segment and its re-entry ones in lamella has been inves...Based on perfect rotational isomeric state model of polyethylene chain without any torsional stretch or chain twisting, the separation distance between a zig-zag segment and its re-entry ones in lamella has been investigated. The intervals were defined by a pair of quantum numbers (k(x), k(y)) according to the formula: D = 0.153/root 3 root 8k(x)(2) + 16k(y)(2) (nm) k(x) and k(y) are integers just as the lattice coordinates on the respective b- and a-axes of the crystal lattices for polyethylene. The crystal lattices of polyethylene can be accessible by the re-entry stems, whether it is adjacent fold or not. Conformations, until 14-bond fold, of the fold part were investigated. The sequence TTGTTG'G'TTGGTTG possesses the lowest average conformation energy per bond for (110) fold, and TGTTG'G'TTTG' for (020) fold, TTTGGTGGTTGTG' etc. for (200) fold.展开更多
Photoinduced electron transfer(PET)is a critical process in many functional materials,underpinning various technological applications(i.e.,fluorescent probes and photocatalysts).Despite its signifi-cance,the detailed ...Photoinduced electron transfer(PET)is a critical process in many functional materials,underpinning various technological applications(i.e.,fluorescent probes and photocatalysts).Despite its signifi-cance,the detailed structural dynamics of PET,particularly during the excited state,remain poorly understood.This study investigates the mechanisms of conformational folding and their implications for activating PET in molecular systems characterized by a fluorophore-spacer-receptor configuration.We demonstrate that traditional computational models,primarily based on frontier molecular orbitals,often fall short in capturing these conformational dynamics,leading to inadequate explanations of PET phenomena.With the incorporation of conformational folding,our computational model has achieved excellent agreement with experimental data,thereby resolving several long-standing debates on PET mechanisms.This mechanistic advancement not only deepens our understanding of PET but also opens new avenues for designing advanced functional materials.We have thus successfully demonstrated the imaging of lysosomes in live cells using a PET probe.展开更多
基金Supported by the National Natural Science Foundation of China(No.20903026)the Talents Introduction Foundation for Universities of Guangdong Province(2011)Scientific Research Foundation of the Natural Science Foundation of Guangdong Province(No.S2011010002483)
文摘Molecular dynamic simulations and molecular docking are performed to study the conformations and hydrogen bonding interactions of ACE inhibitory tripeptide VEF. Intramolecular distance, radius of gyration, solvent-accessible surface, and root-mean-square deviations are used to characterize the properties of VEF in aqueous solution. The VEF molecule is highly flexible in water and conformations can shift between the extended and folded states. The VEF molecule exists in extended state mostly in aqueous solution and the conformations bonded with ACE are also the extended ones. The findings indicate that MD simulations have a good agreement with the molecular docking analysis.
基金This work is supported by the National Natural Science Foundation of China.
文摘Based on perfect rotational isomeric state model of polyethylene chain without any torsional stretch or chain twisting, the separation distance between a zig-zag segment and its re-entry ones in lamella has been investigated. The intervals were defined by a pair of quantum numbers (k(x), k(y)) according to the formula: D = 0.153/root 3 root 8k(x)(2) + 16k(y)(2) (nm) k(x) and k(y) are integers just as the lattice coordinates on the respective b- and a-axes of the crystal lattices for polyethylene. The crystal lattices of polyethylene can be accessible by the re-entry stems, whether it is adjacent fold or not. Conformations, until 14-bond fold, of the fold part were investigated. The sequence TTGTTG'G'TTGGTTG possesses the lowest average conformation energy per bond for (110) fold, and TGTTG'G'TTTG' for (020) fold, TTTGGTGGTTGTG' etc. for (200) fold.
基金supported by the Ministry of Education,Singapore(MOE-T2EP10222-0001)the Singapore University of Technology and Design(SUTD)Kickstarter Initiative(No.SKI 2021_04_09)+1 种基金the National Natural Science Foundation of China(22225806,22078314,22278394,and 22378385)the Dalian Institute of Chemical Physics(DICPI202142 and DICPI202436).
文摘Photoinduced electron transfer(PET)is a critical process in many functional materials,underpinning various technological applications(i.e.,fluorescent probes and photocatalysts).Despite its signifi-cance,the detailed structural dynamics of PET,particularly during the excited state,remain poorly understood.This study investigates the mechanisms of conformational folding and their implications for activating PET in molecular systems characterized by a fluorophore-spacer-receptor configuration.We demonstrate that traditional computational models,primarily based on frontier molecular orbitals,often fall short in capturing these conformational dynamics,leading to inadequate explanations of PET phenomena.With the incorporation of conformational folding,our computational model has achieved excellent agreement with experimental data,thereby resolving several long-standing debates on PET mechanisms.This mechanistic advancement not only deepens our understanding of PET but also opens new avenues for designing advanced functional materials.We have thus successfully demonstrated the imaging of lysosomes in live cells using a PET probe.
