By Kjeld Rasmussen
I get via with a bit aid from my pals The Beatles: Sgt. Pepper This ebook must have been in Danish. Any good individual needs to be capable of convey himself in his mother's tongue, additionally while expounding medical rules and effects. Had I caught to this excellent, the e-book may were learn via only a few humans, and, certainly, liked via even fewer. Having it publ ished in English offers me an opportunity to satisfy one ambition: to be learn and judged via the foreign medical group. one more reason is that almost all of my expert pals are unfortunately unread in Danish, simply as i'm in Hebrew, Finnish or even Italian. i need to deprive them of the obvious excuse for no longer examining my opus. Like a guy I in demand, i'll to start with thank my spouse. In his autobiography, Meir Weisgal, then President of the Weizmann Insti tute of technological know-how, wrote approximately his spouse: "In addition to her average endowments - that are enormous - she was once a greater than efficient part-tim~ secretary." He wrote on, and so shall I. The ebook has been edited by means of my spouse. So if the reader unearths the format friendly as, in reality, i personally do, Birgit is to be praised. If there are blemishes, i'm to be blamed for no longer having stuck them.
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Extra info for Potential Energy Functions in Conformational Analysis
L The Lyngby ~ Two series of works were done here, using two rather different programs. 44 Niketi6 and Woldbye The first works in this group were based on Wiberg's program 278 which was adapted by Niketic and applied to Co(tn)3 complexes with six-membered rings 186 ,188 and to complexes of five- and six-membered rings with methyl substituents 187 • These papers served to develop a nomenclature for conformers, to select and modify potential energy function parameters, and to gain experience in the calculations.
It is well described in the long paper; I shall just mention that it is designed specifically for calculations on macromolecules of biological interest, that it uses several methods of energy minimisation (including a modified Newton which like ours avoids trapping in saddle points), can perform molecular dynamics, and many types of analysis of the results. The potential energy functions are also given in the paper, with extensive tables of parameters. CHARMM is the f~rst program system published which deserves the designation "molecular mechanics", in the sense that it treats static, kinematic and dynamic properties.
Another categor-y is fOr'IDed by those, of many denominations, who do not shy at the pr-ospect of having to modify a pr-ogr-am, learn about differ-ent minimisation methods, or- choose and impr-ove on theirown potential ener-gy functions, to fur-ther- their- r-esear-ch. Such colleagues have often approached me, with constr-uctive cr-iticism, with outr-ight help, with pleas for- or- invitations to collaboration. " This is the categor-y I mostly have in mind when writing this chapter- and, indeed, the entir-e book.