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Did you mean nandan m. Thellamurege (7 results)?
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
Note: FixSol solvation model and FIXPVA2 tessellation scheme.
Thellamurege NM, Li H. Thellamurege NM, et al. J Chem Phys. 2012 Dec 28;137(24):246101. doi: 10.1063/1.4773280. J Chem Phys. 2012. PMID: 23277961 No abstract available.
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
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. 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.
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
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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