Structure, Dynamics and Solvation of HIV-1 Protease/Saquinavir Complex in Aqueous Solution and Their Contributions to Drug Resistance: Molecular Dynamic Simulations. - Kitiyaporn Wittayanarakul; Ornjira Aruksakunwong; Pornthep Sompornpisut; Vannajan Sanghiran Lee; Vudhichai Parasuk; Surapong Pinitglang; Supot Hannongbua (J. Chem. Inf. Model., 2005)

On the correlation between drug-resistant pattern of HIV-1 protease inhibitors and binding free energy and structural changes. - Kitiyaporn Wittayanarakul; Supot Hannongbua; Michael Feig (BMC Syst. Biol., 2007)

Accurate prediction of protonation state as a prerequisite for reliable MM-PB(GB)SA binding free energy calculations of HIV-1 protease inhibitors. - Kitiyaporn Wittayanarakul; Supot Hannongbua; Michael Feig (J. Comput. Chem., 2008)