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Journal Abstract Search

175 related items for PubMed ID: 32208716

  • 21.
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  • 22. An Ab Initio QM/MM Study of the Electrostatic Contribution to Catalysis in the Active Site of Ketosteroid Isomerase.
    Wang X, He X.
    Molecules; 2018 Sep 20; 23(10):. PubMed ID: 30241317
    [Abstract] [Full Text] [Related]

  • 23. Quantum mechanical calculation of nanomaterial-ligand interaction energies by molecular fractionation with conjugated caps method.
    Zhang D.
    Sci Rep; 2017 Mar 16; 7():44645. PubMed ID: 28300179
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  • 26. BuRNN: Buffer Region Neural Network Approach for Polarizable-Embedding Neural Network/Molecular Mechanics Simulations.
    Lier B, Poliak P, Marquetand P, Westermayr J, Oostenbrink C.
    J Phys Chem Lett; 2022 May 05; 13(17):3812-3818. PubMed ID: 35467875
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  • 27. Accelerated Quantum Mechanics/Molecular Mechanics Simulations via Neural Networks Incorporated with Mechanical Embedding Scheme.
    Zhou B, Zhou Y, Xie D.
    J Chem Theory Comput; 2023 Feb 28; 19(4):1157-1169. PubMed ID: 36724190
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  • 28. Quantum mechanics/molecular mechanics minimum free-energy path for accurate reaction energetics in solution and enzymes: sequential sampling and optimization on the potential of mean force surface.
    Hu H, Lu Z, Parks JM, Burger SK, Yang W.
    J Chem Phys; 2008 Jan 21; 128(3):034105. PubMed ID: 18205486
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  • 29. Quantum mechanical binding free energy calculation for phosphopeptide inhibitors of the Lck SH2 domain.
    Anisimov VM, Cavasotto CN.
    J Comput Chem; 2011 Jul 30; 32(10):2254-63. PubMed ID: 21484840
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  • 30. Reaction path potential for complex systems derived from combined ab initio quantum mechanical and molecular mechanical calculations.
    Lu Z, Yang W.
    J Chem Phys; 2004 Jul 01; 121(1):89-100. PubMed ID: 15260525
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  • 31. Multiscale Quantum Mechanics/Molecular Mechanics Simulations with Neural Networks.
    Shen L, Wu J, Yang W.
    J Chem Theory Comput; 2016 Oct 11; 12(10):4934-4946. PubMed ID: 27552235
    [Abstract] [Full Text] [Related]

  • 32. Building quantum mechanics quality force fields of proteins with the generalized energy-based fragmentation approach and machine learning.
    Cheng Z, Du J, Zhang L, Ma J, Li W, Li S.
    Phys Chem Chem Phys; 2022 Jan 19; 24(3):1326-1337. PubMed ID: 34718360
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  • 33. Calculation of protein-ligand interaction energies by a fragmentation approach combining high-level quantum chemistry with classical many-body effects.
    Söderhjelm P, Aquilante F, Ryde U.
    J Phys Chem B; 2009 Aug 13; 113(32):11085-94. PubMed ID: 19618955
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  • 34. A deep transfer learning-based protocol accelerates full quantum mechanics calculation of protein.
    Han Y, Wang Z, Chen A, Ali I, Cai J, Ye S, Wei Z, Li J.
    Brief Bioinform; 2023 Jan 19; 24(1):. PubMed ID: 36516300
    [Abstract] [Full Text] [Related]

  • 35. Predicting Relative Binding Affinity Using Nonequilibrium QM/MM Simulations.
    Wang M, Mei Y, Ryde U.
    J Chem Theory Comput; 2018 Dec 11; 14(12):6613-6622. PubMed ID: 30362750
    [Abstract] [Full Text] [Related]

  • 36. Effect of protein environment within cytochrome P450cam evaluated using a polarizable-embedding QM/MM method.
    Thellamurege NM, Hirao H.
    J Phys Chem B; 2014 Feb 27; 118(8):2084-92. PubMed ID: 24484442
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  • 38. Benchmarking Force Field and the ANI Neural Network Potentials for the Torsional Potential Energy Surface of Biaryl Drug Fragments.
    Lahey SJ, Thien Phuc TN, Rowley CN.
    J Chem Inf Model; 2020 Dec 28; 60(12):6258-6268. PubMed ID: 33263401
    [Abstract] [Full Text] [Related]

  • 39.
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  • 40.
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