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本文引用的文献
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Linear response theory: an alternative to PB and GB methods for the analysis of molecular dynamics trajectories?
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Continuum and discrete calculation of fractional contributions to solvation free energy.
J Comput Chem. 2003 Oct;24(13):1610-23. doi: 10.1002/jcc.10323.
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Hydrophobic similarity between molecules: a MST-based hydrophobic similarity index.
J Comput Chem. 2002 Apr 15;23(5):554-63. doi: 10.1002/jcc.10055.
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Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics.
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Estimation of binding affinities for celecoxib analogues with COX-2 via Monte Carlo-extended linear response.
Bioorg Med Chem Lett. 2002 Feb 11;12(3):267-70. doi: 10.1016/s0960-894x(01)00825-3.
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Theoretical Methods for the Description of the Solvent Effect in Biomolecular Systems.
Chem Rev. 2000 Nov 8;100(11):4187-4226. doi: 10.1021/cr990052a.
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Classical molecular interaction potentials: improved setup procedure in molecular dynamics simulations of proteins.
Proteins. 2001 Dec 1;45(4):428-37. doi: 10.1002/prot.1159.
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Estimation of binding affinities for selective thrombin inhibitors via Monte Carlo simulations.
J Med Chem. 2001 Mar 29;44(7):1043-50. doi: 10.1021/jm000405u.
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The Protein Data Bank.
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