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Journal Abstract Search

501 related items for PubMed ID: 26588304

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  • 3. 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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  • 5. QM/MM Minimum Free Energy Path: Methodology and Application to Triosephosphate Isomerase.
    Hu H, Lu Z, Yang W.
    J Chem Theory Comput; 2007 Mar 01; 3(2):390-406. PubMed ID: 19079734
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  • 6. Relative Free Energies for Hydration of Monovalent Ions from QM and QM/MM Simulations.
    Lev B, Roux B, Noskov SY.
    J Chem Theory Comput; 2013 Sep 10; 9(9):4165-75. PubMed ID: 26592407
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  • 9. Towards accurate ab initio QM/MM calculations of free-energy profiles of enzymatic reactions.
    Rosta E, Klähn M, Warshel A.
    J Phys Chem B; 2006 Feb 16; 110(6):2934-41. PubMed ID: 16471904
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  • 10. Development of a quantum mechanics-based free-energy perturbation method: use in the calculation of relative solvation free energies.
    Reddy MR, Singh UC, Erion MD.
    J Am Chem Soc; 2004 May 26; 126(20):6224-5. PubMed ID: 15149207
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  • 11. Reductive half-reaction of aldehyde oxidoreductase toward acetaldehyde: Ab initio and free energy quantum mechanical/molecular mechanical calculations.
    Dieterich JM, Werner HJ, Mata RA, Metz S, Thiel W.
    J Chem Phys; 2010 Jan 21; 132(3):035101. PubMed ID: 20095751
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  • 12. Simulation of Adsorption Processes at Metallic Interfaces: An Image Charge Augmented QM/MM Approach.
    Golze D, Iannuzzi M, Nguyen MT, Passerone D, Hutter J.
    J Chem Theory Comput; 2013 Nov 12; 9(11):5086-97. PubMed ID: 26583423
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  • 14. Solvation Free Energies and Adsorption Energies at the Metal/Water Interface from Hybrid Quantum-Mechanical/Molecular Mechanics Simulations.
    Clabaut P, Schweitzer B, Götz AW, Michel C, Steinmann SN.
    J Chem Theory Comput; 2020 Oct 13; 16(10):6539-6549. PubMed ID: 32931268
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  • 16. Comparison of linear-scaling semiempirical methods and combined quantum mechanical/molecular mechanical methods for enzymic reactions. II. An energy decomposition analysis.
    Titmuss SJ, Cummins PL, Rendell AP, Bliznyuk AA, Gready JE.
    J Comput Chem; 2002 Nov 15; 23(14):1314-22. PubMed ID: 12214314
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  • 20. Quantifying free energy profiles of proton transfer reactions in solution and proteins by using a diabatic FDFT mapping.
    Xiang Y, Warshel A.
    J Phys Chem B; 2008 Jan 24; 112(3):1007-15. PubMed ID: 18166038
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