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Such data can provide important constraints for molecular mechanics. We represent topographical data by spherical harmonic surfaces, first used by Max and Getzoff<jats:sup>21<\/jats:sup> for displaying molecular surfaces. A simple harmonic potential is used to constrain atoms within these spherical harmonic surfaces. This potential was implemented in the <jats:italic>yammp<\/jats:italic> molecular mechanics package.<jats:sup>27<\/jats:sup> Implementation details and results of several test cases are discussed here. \u00a9 1994 by John Wiley &amp; Sons, Inc.<\/jats:p>","DOI":"10.1002\/jcc.540150209","type":"journal-article","created":{"date-parts":[[2005,1,2]],"date-time":"2005-01-02T01:04:18Z","timestamp":1104627858000},"page":"190-199","source":"Crossref","is-referenced-by-count":8,"title":["Utilization of shape data in molecular mechanics using a potential based on spherical harmonic surfaces"],"prefix":"10.1002","volume":"15","author":[{"given":"Arun","family":"Malhotra","sequence":"first","affiliation":[]},{"given":"Robert K.\u2010Z.","family":"Tan","sequence":"additional","affiliation":[]},{"given":"Stephen C.","family":"Harvey","sequence":"additional","affiliation":[]}],"member":"311","published-online":{"date-parts":[[2004,9,7]]},"reference":[{"key":"e_1_2_1_2_2","doi-asserted-by":"publisher","DOI":"10.1098\/rspa.1970.0119"},{"key":"e_1_2_1_3_2","doi-asserted-by":"publisher","DOI":"10.1038\/257028a0"},{"key":"e_1_2_1_4_2","doi-asserted-by":"publisher","DOI":"10.1002\/jemt.1060090405"},{"key":"e_1_2_1_5_2","doi-asserted-by":"publisher","DOI":"10.1016\/0304-3991(84)90217-1"},{"key":"e_1_2_1_6_2","doi-asserted-by":"publisher","DOI":"10.1016\/0304-3991(86)90203-2"},{"key":"e_1_2_1_7_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0022-2836(05)80271-2"},{"key":"e_1_2_1_8_2","doi-asserted-by":"publisher","DOI":"10.1016\/0092-8674(91)90144-N"},{"key":"e_1_2_1_9_2","doi-asserted-by":"publisher","DOI":"10.1006\/jmbi.1993.1107"},{"key":"e_1_2_1_10_2","doi-asserted-by":"publisher","DOI":"10.1038\/361475a0"},{"key":"e_1_2_1_11_2","first-page":"123","volume-title":"The Ribosome: Structure, Function & Evolution","author":"Yonath A.","year":"1990"},{"key":"e_1_2_1_12_2","first-page":"107","volume-title":"The Ribosome: Structure, Function & Evolution","author":"Frank J.","year":"1990"},{"key":"e_1_2_1_13_2","doi-asserted-by":"publisher","DOI":"10.1083\/jcb.115.3.597"},{"key":"e_1_2_1_14_2","doi-asserted-by":"publisher","DOI":"10.1016\/0022-2836(85)90043-9"},{"key":"e_1_2_1_15_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0022-5193(88)80202-9"},{"key":"e_1_2_1_16_2","doi-asserted-by":"publisher","DOI":"10.1016\/0022-2836(88)90383-X"},{"key":"e_1_2_1_17_2","doi-asserted-by":"publisher","DOI":"10.1016\/0022-2836(88)90588-8"},{"key":"e_1_2_1_18_2","doi-asserted-by":"publisher","DOI":"10.1016\/0022-2836(90)90083-X"},{"key":"e_1_2_1_19_2","doi-asserted-by":"publisher","DOI":"10.1017\/CBO9781139167864"},{"key":"e_1_2_1_20_2","doi-asserted-by":"publisher","DOI":"10.1002\/9780470141205"},{"key":"e_1_2_1_21_2","doi-asserted-by":"publisher","DOI":"10.1126\/science.6879170"},{"key":"e_1_2_1_22_2","doi-asserted-by":"publisher","DOI":"10.1109\/38.7748"},{"key":"e_1_2_1_23_2","doi-asserted-by":"publisher","DOI":"10.1016\/0263-7855(88)85008-2"},{"key":"e_1_2_1_24_2","unstructured":"A.MalhotraandS. 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