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  Monte Carlo sampling for stochastic weight functions 

  Frenkel, D; Schrenk, KJ; Martiniani, S (National Academy of Sciences, 2017-07-03)

  Conventional Monte Carlo simulations are stochastic in the sense that the acceptance of a trial move is decided by comparing a computed acceptance probability with a random number, uniformly distributed between 0 and 1. ...
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  Computational methodology for solubility prediction: Application to the sparingly soluble solutes 

  Li, L; Totton, T; Frenkel, D (AIP Publishing, 2017-06-07)

  The solubility of a crystalline substance in the solution can be estimated from its absolute solid free energy and excess solvation free energy. Here, we present a numerical method, which enables convenient solubility ...
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  Allosteric Targeting of Aurora A Kinase Using Small Molecules: A Step Forward Towards Next Generation Medicines? 

  Panicker, Resmi C; Coyne, Anthony G; Srinivasan, Rajavel (2017-07-27)
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  Measurement of the Raman spectra and hygroscopicity of four pharmaceutical aerosols as they travel from pressurised metered dose inhalers (pMDI) to a model lung 

  Davidson, N; Tong, HJ; Kalberer, M; Seville, PC; Ward, AD; Kuimova, MK; Pope, FD (2017-03-30)

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