Teerakiat KerdcharoenKeiji MorokumaMahidol UniversityEmory University2018-07-242018-07-242003-05-15Journal of Chemical Physics. Vol.118, No.19 (2003), 8856-8862002196062-s2.0-0037530063https://repository.li.mahidol.ac.th/handle/123456789/20816The ONIOM-XS method was used to study the coordination of Ca2+in liquid ammonia. Coordination number of 6 was found, corresponding to nearly octahedral solvation structure as revealed by N-Ca-N angular distribution. Analyses of the metal coordination in water, water-ammonia mixture and in proteins reveal that cation/ammonia solution is a better model than the aqueous one to determining the coordination environment in proteins.Mahidol UniversityChemistryPhysics and AstronomyArticleSCOPUS10.1063/1.1566733