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Journal Abstract Search

205 related items for PubMed ID: 35467875

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  • 2. Graph-convolutional neural networks for (QM)ML/MM molecular dynamics simulations.
    Hofstetter A, Böselt L, Riniker S.
    Phys Chem Chem Phys; 2022 Sep 28; 24(37):22497-22512. PubMed ID: 36106790
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  • 6. Hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) Simulation: A Tool for Structure-Based Drug Design and Discovery.
    Kulkarni PU, Shah H, Vyas VK.
    Mini Rev Med Chem; 2022 Sep 28; 22(8):1096-1107. PubMed ID: 34620049
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  • 7. Combining the Fragmentation Approach and Neural Network Potential Energy Surfaces of Fragments for Accurate Calculation of Protein Energy.
    Wang Z, Han Y, Li J, He X.
    J Phys Chem B; 2020 Apr 16; 124(15):3027-3035. PubMed ID: 32208716
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  • 8. Conical Intersections in Solution with Polarizable Embedding: Integral-Exact Direct Reaction Field.
    Liu X, Humeniuk A, Glover WJ.
    J Chem Theory Comput; 2022 Nov 08; 18(11):6826-6839. PubMed ID: 36251342
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  • 11. Hybrid Quantum Mechanics/Molecular Mechanics/Coarse Grained Modeling: A Triple-Resolution Approach for Biomolecular Systems.
    Sokkar P, Boulanger E, Thiel W, Sanchez-Garcia E.
    J Chem Theory Comput; 2015 Apr 14; 11(4):1809-18. PubMed ID: 26574388
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  • 12. Theoretical modeling of large molecular systems. Advances in the local self consistent field method for mixed quantum mechanics/molecular mechanics calculations.
    Monari A, Rivail JL, Assfeld X.
    Acc Chem Res; 2013 Feb 19; 46(2):596-603. PubMed ID: 23249409
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  • 14. High-Efficiency Microiterative Optimization in QM/MM Simulations of Large Flexible Systems.
    Zhang Y, Xie P, He X, Han K.
    J Chem Theory Comput; 2016 Sep 13; 12(9):4632-43. PubMed ID: 27505170
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  • 15. Recent advances toward a general purpose linear-scaling quantum force field.
    Giese TJ, Huang M, Chen H, York DM.
    Acc Chem Res; 2014 Sep 16; 47(9):2812-20. PubMed ID: 24937206
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  • 19. Induction effects on the absorption maxima of photoreceptor proteins.
    Church JR, Olsen JMH, Schapiro I.
    Biophys Physicobiol; 2023 Mar 21; 20(Supplemental):e201007. PubMed ID: 38362325
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