QM/MM hybrid calculation of biological macromolecules using a new interface program connecting QM and MM enginesHAGIWARA, Yohsuke; OHTA, Takehiro; TATENO, Masaru et al.Journal of physics. Condensed matter (Print). 2009, Vol 21, Num 6, issn 0953-8984, 064234.1-064234.6Conference Paper

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Scanning tunnelling microscopy imaging of the DNA base molecules on reduced SrTiO₃(100) surfacesTANAKA, H; KAWAI, T.Materials science & engineering. C, Biomimetic materials, sensors and systems. 1995, Vol 3, Num 2, pp 143-148, issn 0928-4931Conference Paper

Analysis of the backbone dynamics of capsicein using ¹⁵N NMR relaxation rate measurementsVAN HEIJENOORT, C; BOUAZIZ, S; GUITTET, E et al.Journal de chimie physique. 1994, Vol 91, Num 6, pp 776-784, issn 0021-7689Conference Paper

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