Computational Sciences Center of Emphasis, Pfizer Worldwide Research & Development, Cambridge, MA 02140, USA, Department of Mathematics, University of Massachusetts Boston, Boston, MA 02125, USA, Drug Safety Research & Development, Pfizer, Groton, CT 06340, USA and Neusentis, Pfizer Worldwide Research & Development, Cambridge CB21 6GS, UK.|Computational Sciences Center of Emphasis, Pfizer Worldwide Research & Development, Cambridge, MA 02140, USA, Department of Mathematics, University of Massachusetts Boston, Boston, MA 02125, USA, Drug Safety Research & Development, Pfizer, Groton, CT 06340, USA and Neusentis, Pfizer Worldwide Research & Development, Cambridge CB21 6GS, UK.|Computational Sciences Center of Emphasis, Pfizer Worldwide Research & Development, Cambridge, MA 02140, USA, Department of Mathematics, University of Massachusetts Boston, Boston, MA 02125, USA, Drug Safety Research & Development, Pfizer, Groton, CT 06340, USA and Neusentis, Pfizer Worldwide Research & Development, Cambridge CB21 6GS, UK.|Computational Sciences Center of Emphasis, Pfizer Worldwide Research & Development, Cambridge, MA 02140, USA, Department of Mathematics, University of Massachusetts Boston, Boston, MA 02125, USA, Drug Safety Research & Development, Pfizer, Groton, CT 06340, USA and Neusentis, Pfizer Worldwide Research & Development, Cambridge CB21 6GS, UK.|Computational Sciences Center of Emphasis, Pfizer Worldwide Research & Development, Cambridge, MA 02140, USA, Department of Mathematics, University of Massachusetts Boston, Boston, MA 02125, USA, Drug Safety Research & Development, Pfizer, Groton, CT 06340, USA and Neusentis, Pfizer Worldwide Research & Development, Cambridge CB21 6GS, UK.