@article{liu_cao_kulkarni_wood_santiso_2019, title={Understanding Polymorph Selection of Sulfamerazine in Solution}, volume={19}, ISSN={["1528-7505"]}, DOI={10.1021/acs.cgd.9b00576}, abstractNote={Polymorphism can have a significant impact on important physical and chemical properties of pharmaceutical products. Empirical screening of polymorphs by using different solvent systems is often la...}, number={12}, journal={CRYSTAL GROWTH & DESIGN}, author={Liu, Chengxiang and Cao, Fengjuan and Kulkarni, Samir A. and Wood, Geoffrey P. F. and Santiso, Erik E.}, year={2019}, month={Dec}, pages={6925–6934} }
 @article{liu_wood_santiso_2018, title={Modelling nucleation from solution with the string method in the osmotic ensemble}, volume={116}, ISSN={["1362-3028"]}, DOI={10.1080/00268976.2018.1482016}, abstractNote={ABSTRACT Direct molecular simulation of nucleation from solution is a challenging task, requiring a combination of ‘rare events’ techniques and methods to control the chemical potential. Rare event methods usually keep the total number of molecules fixed, resulting in artificial free energy profiles due to the depletion of solute from the solution phase. In order to address this issue, we present a new approach that uses the string method in collective variables in the osmotic ensemble to obtain minimum free energy pathways for nucleation at constant supersaturation. Our method does not require using an explicit reservoir of solute molecules, or making additional assumptions about the activity coefficients in the solution. We apply the new method to the crystallisation of sulfamerazine from acetonitrile and methanol solutions, and compare the resulting potential of mean force profiles to those obtained using analytical corrections previously employed in the literature. GRAPHICAL ABSTRACT}, number={21-22}, journal={MOLECULAR PHYSICS}, author={Liu, Chengxiang and Wood, Geoffrey P. F. and Santiso, Erik E.}, year={2018}, pages={2998–3007} }