141 related articles for article (PubMed ID: 12820134)
21. Conformational simulations of aqueous solvated alpha-conotoxin GI and its single disulfide analogues using a polarizable force field model.
Jiang N; Ma J
J Phys Chem A; 2008 Oct; 112(40):9854-67. PubMed ID: 18788721
[TBL] [Abstract][Full Text] [Related]
22. Trimer based polarization as a multibody molecular model. Application to hydrogen fluoride.
Wierzchowski SJ; Kofke DA
J Am Chem Soc; 2005 Jan; 127(2):690-8. PubMed ID: 15643894
[TBL] [Abstract][Full Text] [Related]
23. Amine-hydrogen halide complexes: experimental electric dipole moments and a theoretical decomposition of dipole moments and binding energies.
Brauer CS; Craddock MB; Kilian J; Grumstrup EM; Orilall MC; Mo Y; Gao J; Leopold KR
J Phys Chem A; 2006 Aug; 110(33):10025-34. PubMed ID: 16913676
[TBL] [Abstract][Full Text] [Related]
24. Calculation of the free energy of polarization: quantifying the effect of explicitly treating electronic polarization on the transferability of force-field parameters.
Geerke DP; van Gunsteren WF
J Phys Chem B; 2007 Jun; 111(23):6425-36. PubMed ID: 17508737
[TBL] [Abstract][Full Text] [Related]
25. Natural energy decomposition analysis: extension to density functional methods and analysis of cooperative effects in water clusters.
Glendening ED
J Phys Chem A; 2005 Dec; 109(51):11936-40. PubMed ID: 16366646
[TBL] [Abstract][Full Text] [Related]
26. Substrate polarization in enzyme catalysis: QM/MM analysis of the effect of oxaloacetate polarization on acetyl-CoA enolization in citrate synthase.
van der Kamp MW; Perruccio F; Mulholland AJ
Proteins; 2007 Nov; 69(3):521-35. PubMed ID: 17623847
[TBL] [Abstract][Full Text] [Related]
27. Conformational dependence of charges in protein simulations.
Söderhjelm P; Ryde U
J Comput Chem; 2009 Apr; 30(5):750-60. PubMed ID: 18773405
[TBL] [Abstract][Full Text] [Related]
28. General methodology to optimize damping functions to account for charge penetration effects in electrostatic calculations using multicentered multipolar expansions.
Werneck AS; Filho TM; Dardenne LE
J Phys Chem A; 2008 Jan; 112(2):268-80. PubMed ID: 18095663
[TBL] [Abstract][Full Text] [Related]
29. A quantum chemical approach to the free energy calculations in condensed systems: the QM/MM method combined with the theory of energy representation.
Takahashi H; Matubayasi N; Nakahara M; Nitta T
J Chem Phys; 2004 Sep; 121(9):3989-99. PubMed ID: 15332945
[TBL] [Abstract][Full Text] [Related]
30. A combined QM/MM approach to protein--ligand interactions: polarization effects of the HIV-1 protease on selected high affinity inhibitors.
Hensen C; Hermann JC; Nam K; Ma S; Gao J; Höltje HD
J Med Chem; 2004 Dec; 47(27):6673-80. PubMed ID: 15615516
[TBL] [Abstract][Full Text] [Related]
31. The reorganization energy of electron transfer in nonpolar solvents: molecular level treatment of the solvent.
Leontyev IV; Tachiya M
J Chem Phys; 2005 Dec; 123(22):224502. PubMed ID: 16375484
[TBL] [Abstract][Full Text] [Related]
32. An improved treatment of empirical dispersion and a many-body energy decomposition scheme for the explicit polarization plus symmetry-adapted perturbation theory (XSAPT) method.
Lao KU; Herbert JM
J Chem Phys; 2013 Jul; 139(3):034107. PubMed ID: 23883010
[TBL] [Abstract][Full Text] [Related]
33. Representation of Zn(II) complexes in polarizable molecular mechanics. Further refinements of the electrostatic and short-range contributions. Comparisons with parallel ab initio computations.
Gresh N; Piquemal JP; Krauss M
J Comput Chem; 2005 Aug; 26(11):1113-30. PubMed ID: 15934064
[TBL] [Abstract][Full Text] [Related]
34. Calculating absorption shifts for retinal proteins: computational challenges.
Wanko M; Hoffmann M; Strodel P; Koslowski A; Thiel W; Neese F; Frauenheim T; Elstner M
J Phys Chem B; 2005 Mar; 109(8):3606-15. PubMed ID: 16851399
[TBL] [Abstract][Full Text] [Related]
35. Electron density and energy decomposition analysis in hydrogen-bonded complexes of azabenzenes with water, acetamide, and thioacetamide.
Senthilkumar L; Ghanty TK; Ghosh SK
J Phys Chem A; 2005 Aug; 109(33):7575-82. PubMed ID: 16834127
[TBL] [Abstract][Full Text] [Related]
36. Key role of the polarization anisotropy of water in modeling classical polarizable force fields.
Piquemal JP; Chelli R; Procacci P; Gresh N
J Phys Chem A; 2007 Aug; 111(33):8170-6. PubMed ID: 17665882
[TBL] [Abstract][Full Text] [Related]
37. Continuum treatment of electronic polarization effect.
Tan YH; Luo R
J Chem Phys; 2007 Mar; 126(9):094103. PubMed ID: 17362100
[TBL] [Abstract][Full Text] [Related]
38. CHARMM fluctuating charge force field for proteins: II protein/solvent properties from molecular dynamics simulations using a nonadditive electrostatic model.
Patel S; Mackerell AD; Brooks CL
J Comput Chem; 2004 Sep; 25(12):1504-14. PubMed ID: 15224394
[TBL] [Abstract][Full Text] [Related]
39. QM-MM interactions in simulations of liquid water using combined semi-empirical/classical Hamiltonians.
Geerke DP; Thiel S; Thiel W; van Gunsteren WF
Phys Chem Chem Phys; 2008 Jan; 10(2):297-302. PubMed ID: 18213415
[TBL] [Abstract][Full Text] [Related]
40. Polarization and charge-transfer effects in aqueous solution via ab initio QM/MM simulations.
Mo Y; Gao J
J Phys Chem B; 2006 Feb; 110(7):2976-80. PubMed ID: 16494296
[TBL] [Abstract][Full Text] [Related]
[Previous] [Next] [New Search]