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Note: FixSol solvation model and FIXPVA2 tessellation scheme.
J Chem Phys. 2012 Dec 28;137(24):246101. doi: 10.1063/1.4773280.
J Chem Phys. 2012.
PMID: 23277961
No abstract available.
Quantum mechanical/molecular mechanical/continuum style solvation model: time-dependent density functional theory.
Thellamurege NM, Cui F, Li H.
Thellamurege NM, et al.
J Chem Phys. 2013 Aug 28;139(8):084106. doi: 10.1063/1.4819139.
J Chem Phys. 2013.
PMID: 24006973
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Quantum mechanical/molecular mechanical/continuum style solvation model: second order Møller-Plesset perturbation theory.
Thellamurege NM, Si D, Cui F, Li H.
Thellamurege NM, et al.
J Chem Phys. 2014 May 7;140(17):174115. doi: 10.1063/1.4873344.
J Chem Phys. 2014.
PMID: 24811633
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QuanPol: a full spectrum and seamless QM/MM program.
Thellamurege NM, Si D, Cui F, Zhu H, Lai R, Li H.
Thellamurege NM, et al.
J Comput Chem. 2013 Dec 15;34(32):2816-33. doi: 10.1002/jcc.23435. Epub 2013 Sep 30.
J Comput Chem. 2013.
PMID: 24122765
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Effect of protein environment within cytochrome P450cam evaluated using a polarizable-embedding QM/MM method.
Thellamurege NM, Hirao H.
Thellamurege NM, et al.
J Phys Chem B. 2014 Feb 27;118(8):2084-92. doi: 10.1021/jp412538n. Epub 2014 Feb 14.
J Phys Chem B. 2014.
PMID: 24484442
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Applications of density functional theory to iron-containing molecules of bioinorganic interest.
Hirao H, Thellamurege N, Zhang X.
Hirao H, et al.
Front Chem. 2014 Apr 29;2:14. doi: 10.3389/fchem.2014.00014. eCollection 2014.
Front Chem. 2014.
PMID: 24809043
Free PMC article.
Review.
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Water complexes of cytochrome P450: insights from energy decomposition analysis.
Thellamurege N, Hirao H.
Thellamurege N, et al.
Molecules. 2013 Jun 10;18(6):6782-91. doi: 10.3390/molecules18066782.
Molecules. 2013.
PMID: 23752465
Free PMC article.
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Importance of H-abstraction in the final step of nitrosoalkane formation in the mechanism-based inactivation of cytochrome P450 by amine-containing drugs.
Hirao H, Thellamurege NM, Chuanprasit P, Xu K.
Hirao H, et al. Among authors: thellamurege nm.
Int J Mol Sci. 2013 Dec 18;14(12):24692-705. doi: 10.3390/ijms141224692.
Int J Mol Sci. 2013.
PMID: 24351842
Free PMC article.
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