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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings 1PII of original article: S0169-409X(96)00423-1. The article was originally published in Advanced Drug Delivery Reviews 23 (1997) 3–25. 1
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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings 1PII of original article: S0169-409X(96)00423-1. The article was originally published in Advanced Drug Delivery Reviews 23 (1997) 3–25. 1
Christopher A. Lipinski; Franco Lombardo; Beryl W. Dominy; Paul J. Feeney · Advanced Drug Delivery Reviews · 2001
Materie / parole chiave: Solubility; Drug discovery; Thermodynamics; Chemistry; Permeability (electromagnetism); Computational chemistry; Physics; Organic chemistry; Membrane; Biochemistry
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ReaxFF: A Reactive Force Field for Hydrocarbons
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ReaxFF: A Reactive Force Field for Hydrocarbons
Adri C. T. van Duin; Siddharth Dasgupta; François Lorant; William A. Goddard · The Journal of Physical Chemistry A · 2001
To make practical the molecular dynamics simulation of large scale reactive chemical systems (1000s of atoms), we developed ReaxFF, a force field for reactive systems. ReaxFF uses a general relationship between bond dist...
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