摘要:

AbstractA technique to generate electrostatic contours on a steric surface is presented and applied to the presentation of molecules that interact with DNA. A set of electrostatic points at predetermined values along with their derivatives are obtained on the steric contours as they are generated. The steric contours are generated in a set of parallel planes. Points with given electrostatic values are then connected between and within the contours mathematically with a Taylor's expansion and two rules: the first to tentatively line up points that can be connected, and the second to check to insure that the remaining points can be connected. This method insures that contours will not cross by requiring that a possible connection of two points leaves an even number of remaining points for each electrostatic value in isolated regions of unused points bounded by points that have already been connected. The hidden line algorithm used previously to draw molecules in a space‐filling model within the context of steric contours is applied to the complete problem of the presentation of a molecule bound to DNA with steric contours in parallel planes, and with electrostatic contours drawn on this steric surfac

ISSN:0192-8651    

DOI:10.1002/jcc.540050112

出版商:John Wiley&Sons, Inc.    

年代:1984

数据来源: WILEY

摘要:

AbstractWe discuss the implementation and computational efficiency of one approach to adjusting the Hill equation of adsorption to a set of empirical data, pointing out some aspects that seem to be valid in the general case. The approach consists basically of minimizing squares of deviations of the adsorbed amounts, which are numerically computed in terms of the empirical pressures and the parameters. Hill's equation is dealt with as a prototype of nonlinear equations seldom used by chemists because none of their variables can be set free.

ISSN:0192-8651    

DOI:10.1002/jcc.540050113

出版商:John Wiley&Sons, Inc.    

年代:1984

数据来源: WILEY

ISSN:0192-8651    

DOI:10.1002/jcc.540050114

出版商:John Wiley&Sons, Inc.    

年代:1984

数据来源: WILEY

ISSN:0192-8651    

DOI:10.1002/jcc.540050101

出版商:John Wiley&Sons, Inc.    

年代:1984

数据来源: WILEY