Coumarin-based compounds containing a chalcone moiety exhibit antimicrobial activity. These substances arc potential drugs and it is important to determine their pK(a) values. However, they are almost insoluble in wat...
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Coumarin-based compounds containing a chalcone moiety exhibit antimicrobial activity. These substances arc potential drugs and it is important to determine their pK(a) values. However, they are almost insoluble in water. The dissociation constant was experimentally determined by potentiometric titration for 3-[3-(2-nitrophenyl)prop-2-enoyl]-2H-1-benzopyran-2-one because this compound shows good activity and Solubility. A number of different computer programs for the calculation of the dissociation constant of chemical compounds have been developed. The pK(a) value of the target compound was Calculated using three different computer programs, i.e., the ACD/pK(a), CSpKaPredictor and ADME/ToxWEB programs, which are based oil different theoretical approaches. The analysis demonstrated good agreement between the experimentally observed pK(a) value of 3-[3-(2-nitrophenyl)prop-2-enoyl]-2H-1-benzopyran-2-one and the value calculated using the computer program CSpKa.
The wavefunction for electron collisions with an N-electron atom is expanded in the form Psi = SigmaiThetai+ SigmajPhijcjwhere Thetaiis an antisymmetrized product of an atomic eigenfunction times an orbital function t...
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The wavefunction for electron collisions with an N-electron atom is expanded in the form Psi = SigmaiThetai+ SigmajPhijcjwhere Thetaiis an antisymmetrized product of an atomic eigenfunction times an orbital function thetaifor the colliding electron; thetaicontains a radial function Fi; Phijhas the form of a bound state function for the (N+1)-electron problem. The condition is imposed that (Pgammamod Fi)=0 if lgamma=li, where Pgammais an atomic radial function and where lgammaand liare orbital angular momenta associated with Pgammaand Fi; this condition does not imply a restriction on Psi so long as a suitable set of states Phijis included. The variational principle is discussed and two approximations are described: (i) The distorted wave (DW) approximation is valid when the coupling is not too strong. Particular attention is paid to the normalization of the DW functions Fi. The coefficients cjare determined using the variational principle. (ii) The variational principle is used to obtain a set of coupled integro-differential (ID) equations for the determination of the functions Fiand the coefficients cj.
computer programs are described which help during the collection and analysis of nucleic acid sequence data. They are written in FORTRAN and have been implemented on a PDP 11/60 computer.
computer programs are described which help during the collection and analysis of nucleic acid sequence data. They are written in FORTRAN and have been implemented on a PDP 11/60 computer.
FORTRAN computer programs used in the determination of optical constants and other physical properties from transmission measurements have been written by the Jones and Bertie research groups. Over the last several ye...
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FORTRAN computer programs used in the determination of optical constants and other physical properties from transmission measurements have been written by the Jones and Bertie research groups. Over the last several years, C++ has emerged as the standard programming language and it has become desirable to convert these programs. In this paper, C++ versions are presented and their accuracy is confirmed. In addition, some new features have been added to some of the programs. (C) 2002 Elsevier Science B.V. All rights reserved.
We will present computer programs to analyze PDMS-spectra and to simulate the fragmentation of molecules in PDMS (Plasma-Desorption Mass Spectrometry), even of those with high masses.
We will present computer programs to analyze PDMS-spectra and to simulate the fragmentation of molecules in PDMS (Plasma-Desorption Mass Spectrometry), even of those with high masses.
A set of Geotechnic programs, which are independent, can be used autonomously, and also complement one another, is presented. A description of these programs is provided.
A set of Geotechnic programs, which are independent, can be used autonomously, and also complement one another, is presented. A description of these programs is provided.
computer programs, implemented on an Univac II00/80 computer system, for the identification and characterization of protein coding genes and for the analysis of nucleic acid sequences, are described.
computer programs, implemented on an Univac II00/80 computer system, for the identification and characterization of protein coding genes and for the analysis of nucleic acid sequences, are described.
A method for evaluating lexicographical directional (LD)-derivatives of functional programs is presented, extending previous methods to programs containing conditional branches and loops. A language for imperative pro...
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A method for evaluating lexicographical directional (LD)-derivatives of functional programs is presented, extending previous methods to programs containing conditional branches and loops. A language for imperative programs is given, and conditions under which LD-derivatives can be calculated automatically for conditional branches and loops are described, along with a full description of the source transformation procedures necessary.
A series of file formats used for storing and transferring chemical structure information that have evolved over several years at Molecular Design Limited are described. These files are built using one or more connect...
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A series of file formats used for storing and transferring chemical structure information that have evolved over several years at Molecular Design Limited are described. These files are built using one or more connection table (Ctab) blocks. The Ctab block format is described in detail. The file formats described are the MOLfile for a single (multifragment) molecule, the RGfile for a generic query, the SDfile for multiple structures and data, the RXNfile for a single reaction, and the RDfile for multiple reactions and data. The relationships of these files are given as well as examples.
The concept of incorporating real-time controls into established computer programs simulating AC/DC systems is introduced. It is shown that a digital real-time control system can be interfaced with a digital simulator...
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The concept of incorporating real-time controls into established computer programs simulating AC/DC systems is introduced. It is shown that a digital real-time control system can be interfaced with a digital simulator of a power system. Through time-transposition, the control is synchronized with the system time-domain solution while operating in packets of real time. The requirements and options for implementing this approach to simulation and recommendations for its application are presented. The specific problems of operating in the different time frames and the computational aspects of scheduling the control and its interface with the system computer simulation are discussed. Implementation with reference to DC converter control is described. Synchronizing and software interface aspects are discussed.
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