Quantum Chemistry
3,656 papers from PubMed
Quantum Chemistry Research Context
This Quantum Articles category organizes published quantum research papers so readers can browse focused work by topic, source, and year.
Showing 2629-2640 of 3,656
Active site dynamics and catalytic mechanism in arabinan hydrolysis catalyzed by GH43 endo-arabinanase from QM/MM molecular dynamics simulation and potential energy surface.
Meelua W, Wanjai T, Thinkumrob N, Oláh J, Mujika JI, Ketudat-Cairns JR, Hannongbua S, Jitonnom J
Application of deep learning and molecular modeling to identify small drug-like compounds as potential HIV-1 entry inhibitors.
Andrianov AM, Nikolaev GI, Shuldov NA, Bosko IP, Anischenko AI, Tuzikov AV
Artificially regulated synthesis of nanocrystals in live cells.
Liu AA, Sun EZ, Wang ZG, Liu SL, Pang DW
DeepNCI: DFT Noncovalent Interaction Correction with Transferable Multimodal Three-Dimensional Convolutional Neural Networks.
Li W, Wang D, Yang Z, Zhang H, Hu L, Chen G
Discovery of RTA ricin subunit inhibitors: a computational study using PM7 quantum chemical method and steered molecular dynamics.
Chaves EJF, Gomes da Cruz LE, Padilha IQM, Silveira CH, Araujo DAM, Rocha GB
Extension and Quantification of the Fries Rule and Its Connection to Aromaticity: Large-Scale Validation by Wave-Function-Based Resonance Analysis.
Wang Y
High Order Ab Initio Valence Force Field with Chemical Pattern Based Parameter Assignment.
Yang X, Liu C, Ren P
Identification of 1,2,3-triazole-phthalimide derivatives as potential drugs against COVID-19: a virtual screening, docking and molecular dynamic study.
Holanda VN, Lima EMA, Silva WVD, Maia RT, Medeiros RL, Ghosh A, Lima VLM, Figueiredo RCBQ
Influence of the dimensionality of the periodic boundary conditions on the transport of a drug-peptide complex across model cell membranes.
Ivanova N, Ivanova A
Insights into the Ultrafast Dynamics of CH(2) OO and CH(3) CHOO Following Excitation to the Bright (1) ππ* State: The Role of Singlet and Triplet States.
Esposito VJ, Werba O, Bush SA, Marchetti B, Karsili TNV
Liquid-Liquid Phase Separation of the Green Mussel Adhesive Protein Pvfp-5 is Regulated by the Post-Translated Dopa Amino Acid.
Deepankumar K, Guo Q, Mohanram H, Lim J, Mu Y, Pervushin K, Yu J, Miserez A
Manipulating spatial alignment of donor and acceptor in host-guest MOF for TADF.
Liu XT, Hua W, Nie HX, Chen M, Chang Z, Bu XH