TY - JOUR VL - 39 JF - ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE Y1 - 1983/02// UR - http://scripts.iucr.org/cgi-bin/paper?S0108768183002098 ID - discovery1367875 N1 - Copyright © International Union of Crystallography TI - NUCLEIC-ACID BINDING-DRUGS .7. MOLECULAR-MECHANICS STUDIES ON THE CONFORMATIONAL PROPERTIES OF THE ANTI-CANCER DRUG DAUNOMYCIN - SOME OBSERVATIONS ON THE USE OF DIFFERING POTENTIAL-ENERGY FUNCTIONS IS - Part 1 AV - public N2 - The conformation of the anti-cancer drug daunomycin has been investigated in detail by potential-energy calculations. The flexibility around the ether linkage, connecting the anthracycline chromophore and the amino sugar group, has been evaluated using several types of potential-energy function. The results largely support the hypothesis that the crystallographically observed conformation is the most stable one, although considerable detailed variation with respect to potential function was found. SN - 0108-7681 A1 - ISLAM, S A1 - NEIDLE, S EP - 119 SP - 114 ER -