These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.
204 related articles for article (PubMed ID: 30902001)
21. 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; 110(6):2934-41. PubMed ID: 16471904 [TBL] [Abstract][Full Text] [Related]
22. 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; 23(14):1314-22. PubMed ID: 12214314 [TBL] [Abstract][Full Text] [Related]
23. Combining ab initio quantum mechanics with a dipole-field model to describe acid dissociation reactions in water: first-principles free energy and entropy calculations. Maurer P; Iftimie R J Chem Phys; 2010 Feb; 132(7):074112. PubMed ID: 20170220 [TBL] [Abstract][Full Text] [Related]
24. Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions. Marenich AV; Cramer CJ; Truhlar DG J Phys Chem B; 2009 May; 113(18):6378-96. PubMed ID: 19366259 [TBL] [Abstract][Full Text] [Related]
25. Predicting hydration free energies with a hybrid QM/MM approach: an evaluation of implicit and explicit solvation models in SAMPL4. König G; Pickard FC; Mei Y; Brooks BR J Comput Aided Mol Des; 2014 Mar; 28(3):245-57. PubMed ID: 24504703 [TBL] [Abstract][Full Text] [Related]
26. Fragment quantum mechanical calculation of proteins and its applications. He X; Zhu T; Wang X; Liu J; Zhang JZ Acc Chem Res; 2014 Sep; 47(9):2748-57. PubMed ID: 24851673 [TBL] [Abstract][Full Text] [Related]
27. Single-Ion Thermodynamics from First Principles: Calculation of the Absolute Hydration Free Energy and Single-Electrode Potential of Aqueous Li Prasetyo N; Hünenberger PH; Hofer TS J Chem Theory Comput; 2018 Dec; 14(12):6443-6459. PubMed ID: 30284829 [TBL] [Abstract][Full Text] [Related]
28. A Combined QM/MM Poisson-Boltzmann Approach. Hayik SA; Liao N; Merz KM J Chem Theory Comput; 2008 Aug; 4(8):1200-7. PubMed ID: 26631696 [TBL] [Abstract][Full Text] [Related]
29. 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; 9(9):4165-75. PubMed ID: 26592407 [TBL] [Abstract][Full Text] [Related]
30. pKa calculations in solution and proteins with QM/MM free energy perturbation simulations: a quantitative test of QM/MM protocols. Riccardi D; Schaefer P; Cui Q J Phys Chem B; 2005 Sep; 109(37):17715-33. PubMed ID: 16853267 [TBL] [Abstract][Full Text] [Related]
31. A quantum chemical approach to biological reaction with a theory of solutions. Takahashi H Front Biosci (Landmark Ed); 2009 Jan; 14(5):1745-60. PubMed ID: 19273159 [TBL] [Abstract][Full Text] [Related]
32. Doubly Polarized QM/MM with Machine Learning Chaperone Polarizability. Kim B; Shao Y; Pu J J Chem Theory Comput; 2021 Dec; 17(12):7682-7695. PubMed ID: 34723536 [TBL] [Abstract][Full Text] [Related]
33. Energetic origin of proton affinity to the air/water interface. Takahashi H; Maruyama K; Karino Y; Morita A; Nakano M; Jungwirth P; Matubayasi N J Phys Chem B; 2011 Apr; 115(16):4745-51. PubMed ID: 21462940 [TBL] [Abstract][Full Text] [Related]
34. A free-energy perturbation method based on Monte Carlo simulations using quantum mechanical calculations (QM/MC/FEP method): application to highly solvent-dependent reactions. Hori K; Yamaguchi T; Uezu K; Sumimoto M J Comput Chem; 2011 Apr; 32(5):778-86. PubMed ID: 21341291 [TBL] [Abstract][Full Text] [Related]
35. Investigation of the dominant hydration structures among the ionic species in aqueous solution: novel quantum mechanics/molecular mechanics simulations combined with the theory of energy representation. Takahashi H; Ohno H; Yamauchi T; Kishi R; Furukawa S; Nakano M; Matubayasi N J Chem Phys; 2008 Feb; 128(6):064507. PubMed ID: 18282056 [TBL] [Abstract][Full Text] [Related]
36. Variational calculation of quantum mechanical/molecular mechanical free energy with electronic polarization of solvent. Nakano H; Yamamoto T J Chem Phys; 2012 Apr; 136(13):134107. PubMed ID: 22482540 [TBL] [Abstract][Full Text] [Related]
37. Theoretical determination of the standard reduction potentials of pheophytin-a in N,N-dimethyl formamide and membrane. Mehta N; Datta SN J Phys Chem B; 2007 Jun; 111(25):7210-7. PubMed ID: 17536851 [TBL] [Abstract][Full Text] [Related]
38. Variational and perturbative formulations of quantum mechanical/molecular mechanical free energy with mean-field embedding and its analytical gradients. Yamamoto T J Chem Phys; 2008 Dec; 129(24):244104. PubMed ID: 19123492 [TBL] [Abstract][Full Text] [Related]
39. Application of Adaptive QM/MM Methods to Molecular Dynamics Simulations of Aqueous Systems. Park K; Götz AW; Walker RC; Paesani F J Chem Theory Comput; 2012 Aug; 8(8):2868-77. PubMed ID: 26592126 [TBL] [Abstract][Full Text] [Related]
40. Cluster-continuum quasichemical theory calculation of the lithium ion solvation in water, acetonitrile and dimethyl sulfoxide: an absolute single-ion solvation free energy scale. Carvalho NF; Pliego JR Phys Chem Chem Phys; 2015 Oct; 17(40):26745-55. PubMed ID: 26395146 [TBL] [Abstract][Full Text] [Related] [Previous] [Next] [New Search]