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Tetrahedron Computer Methodology最新文献

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The generation of reaction networks with RAIN. 2. Resonance structures and tautomerism 用RAIN生成反应网络。2. 共振结构和互变异构
Tetrahedron Computer Methodology Pub Date : 1990-01-01 DOI: 10.1016/0898-5529(90)90071-F
Eric Fontain
{"title":"The generation of reaction networks with RAIN. 2. Resonance structures and tautomerism","authors":"Eric Fontain","doi":"10.1016/0898-5529(90)90071-F","DOIUrl":"10.1016/0898-5529(90)90071-F","url":null,"abstract":"<div><p>The program system RAIN for bilateral generation of reaction pathways requires a procedure that automatically represents each molecule to be entered into a reaction network in terms of all conceivable resonance and tautomeric structures. Thus ambiguities can be avoided, and substantially decreased numbers of required reaction steps for closing reaction pathways between starting materials and products of chemical reactions are achieved. It is shown how the formal reaction generator of RAIN can be guided by a set of constraints to produce only resonance or tautomeric structures of a considered molecule. The effects of these boundary conditions are shown in several illustrative examples.</p></div>","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"3 6","pages":"Pages 469-477"},"PeriodicalIF":0.0,"publicationDate":"1990-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0898-5529(90)90071-F","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78961622","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 7
The ICAR program: Computer-assisted investigation of carbocationic rearrangements ICAR程序:碳阳离子重排的计算机辅助研究
Tetrahedron Computer Methodology Pub Date : 1990-01-01 DOI: 10.1016/0898-5529(90)90068-J
Ekaterina V. Gordeeva, Vladimir V. Shcherbukhin, Nikolai S. Zefirov ∗
{"title":"The ICAR program: Computer-assisted investigation of carbocationic rearrangements","authors":"Ekaterina V. Gordeeva,&nbsp;Vladimir V. Shcherbukhin,&nbsp;Nikolai S. Zefirov ∗","doi":"10.1016/0898-5529(90)90068-J","DOIUrl":"10.1016/0898-5529(90)90068-J","url":null,"abstract":"<div><p>The problem of computer-assisted generation of carbocationic rearrangements is considered. The formalized approach to the description of carbocationic transformations is presented and the ICAR program (Investigation of CArbocationic Rearrangements) is briefly described. The ICAR program combines the pure combinatorial methods of the generation of carbocationic transformations with a flexible system of empirical selection criteria. Main principles of constructive enumeration of rearranged pathways and examples of selection criteria are discussed. The results of the solution of several carbocationic problems are also briefly mentioned. For instance, it is shown that the well-known “adamantane-land” is incomplete and should be supplemented with new possible precursors of adamantane. The working PC-version of the ICAR program with user's manual is included on disk in this issue.</p></div>","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"3 6","pages":"Pages 429-443"},"PeriodicalIF":0.0,"publicationDate":"1990-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0898-5529(90)90068-J","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82258899","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 6
Neural network technology and its application in chemical research 神经网络技术及其在化学研究中的应用
Tetrahedron Computer Methodology Pub Date : 1990-01-01 DOI: 10.1016/0898-5529(90)90047-C
Mark E. Lacy
{"title":"Neural network technology and its application in chemical research","authors":"Mark E. Lacy","doi":"10.1016/0898-5529(90)90047-C","DOIUrl":"10.1016/0898-5529(90)90047-C","url":null,"abstract":"<div><p>Neural network technology is finding new applications in chemical research. This paper briefly describes neural network technology, reviews recent applications in chemistry, and introduces the papers appearing in this special issue of Tetrahedron Computer Methodology.</p></div>","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"3 3","pages":"Pages 119-128"},"PeriodicalIF":0.0,"publicationDate":"1990-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0898-5529(90)90047-C","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78910722","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 13
A PROLOG approach to analysing protein structure 蛋白质结构分析的PROLOG方法
Tetrahedron Computer Methodology Pub Date : 1990-01-01 DOI: 10.1016/0898-5529(90)90171-4
Geoffrey J. Barton , Christopher J. Rawlings
{"title":"A PROLOG approach to analysing protein structure","authors":"Geoffrey J. Barton ,&nbsp;Christopher J. Rawlings","doi":"10.1016/0898-5529(90)90171-4","DOIUrl":"10.1016/0898-5529(90)90171-4","url":null,"abstract":"<div><p>This paper provides a detailed description of a database of protein structure implemented in the logic programming language PROLOG. The database allows flexible access to structural information at the atom, residue, secondary structure and topology levels of the protein structural hierarchy. An extended version of the Kabsch and Sander algorithm for secondary structure definition has been implemented in PROLOG, forming an integral part of the database. For protein structure analysis, the PROLOG system shows significant advantages in flexibility over conventional programming languages such as Fortran, and Relational Database Management Systems using SQL.</p></div>","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"3 6","pages":"Pages 739-756"},"PeriodicalIF":0.0,"publicationDate":"1990-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0898-5529(90)90171-4","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81935482","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 6
Computer aided nomenclature: The MARK algorithm for organic chemistry 计算机辅助命名法:有机化学的MARK算法
Tetrahedron Computer Methodology Pub Date : 1990-01-01 DOI: 10.1016/0898-5529(90)90106-I
Andrea M. Marconi, Noemi Proietti, Errico Zeuli ∗
{"title":"Computer aided nomenclature: The MARK algorithm for organic chemistry","authors":"Andrea M. Marconi,&nbsp;Noemi Proietti,&nbsp;Errico Zeuli ∗","doi":"10.1016/0898-5529(90)90106-I","DOIUrl":"10.1016/0898-5529(90)90106-I","url":null,"abstract":"<div><p>The MARK algorithm allows one to calculate the name of a compound by means of its structural data without using a data bank. On the basis of the described algorithm the ALKANES program makes it possible to name the branched acyclic alkanes according to the IUPAC rules. This program is available on disk.</p></div>","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"3 5","pages":"Pages 297-303"},"PeriodicalIF":0.0,"publicationDate":"1990-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0898-5529(90)90106-I","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90469455","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Introduction to three-dimensional chemical structure handling 介绍三维化学结构处理
Tetrahedron Computer Methodology Pub Date : 1990-01-01 DOI: 10.1016/0898-5529(90)90154-Z
Yvonne C. Martin, Peter Willett
{"title":"Introduction to three-dimensional chemical structure handling","authors":"Yvonne C. Martin,&nbsp;Peter Willett","doi":"10.1016/0898-5529(90)90154-Z","DOIUrl":"10.1016/0898-5529(90)90154-Z","url":null,"abstract":"","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"3 6","pages":"Pages 527-530"},"PeriodicalIF":0.0,"publicationDate":"1990-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0898-5529(90)90154-Z","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82830949","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 2
Isoreferential planes of acidity, basicity, nucleophilicity, electrophilicity. A new graphical representation of double scales and its consequences in terms of selectivity and inversions of ranking in set of acids or bases, nucleophiles or electrophiles 等参考平面的酸度，碱度，亲核性，亲电性。双标度的一种新的图形表示及其在酸或碱、亲核试剂或亲电试剂的选择性和逆序排序方面的影响
Tetrahedron Computer Methodology Pub Date : 1990-01-01 DOI: 10.1016/0898-5529(90)90058-G
M. Arbelot ∗, M. Chanon
{"title":"Isoreferential planes of acidity, basicity, nucleophilicity, electrophilicity. A new graphical representation of double scales and its consequences in terms of selectivity and inversions of ranking in set of acids or bases, nucleophiles or electrophiles","authors":"M. Arbelot ∗,&nbsp;M. Chanon","doi":"10.1016/0898-5529(90)90058-G","DOIUrl":"10.1016/0898-5529(90)90058-G","url":null,"abstract":"<div><p>An original graphical representation of relationships between acids and bases or between electrophiles and nucleophiles is proposed. It is based on the notion of an isoreferential plane of reactivity. An isoreferential plane of reactivity contains all the quantitative homologous measurements of a set of bases (nucleophiles) toward a given acid (electrophile). Symmetrically, the same representation applies to sets of acids (electrophiles) opposed to a given base (nucleophile). The relative spatial disposition of isoreferential planes associated with different acids (electrophiles) indicates immediately if inversions of ranking in reactivity of bases (nucleophiles) are expected to occur when one passes from one acid (electrophile) to another. A program (DBLSCALE on Disk 18) written in Basic and working on PC computers (IBM and IBM compatibles) allows the direct representation, on the screen, of sets of donors and acceptors, using the parameters derived from Drago's Double Scale approach.</p></div>","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"3 6","pages":"Pages 307-321"},"PeriodicalIF":0.0,"publicationDate":"1990-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0898-5529(90)90058-G","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74284253","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Analogical reasoning in chemistry. 1. Introduction and general strategy 化学中的类比推理。1. 简介及总策略
Tetrahedron Computer Methodology Pub Date : 1989-01-01 DOI: 10.1016/0898-5529(89)90002-X
Takashi Okada ∗, Toshikazu Kawai
{"title":"Analogical reasoning in chemistry. 1. Introduction and general strategy","authors":"Takashi Okada ∗,&nbsp;Toshikazu Kawai","doi":"10.1016/0898-5529(89)90002-X","DOIUrl":"10.1016/0898-5529(89)90002-X","url":null,"abstract":"<div><p>A framework for analogical reasoning in chemistry is introduced to estimate unknown molecular properties from the structure. When some chemical properties are concerned, an anchor position can be defined in the molecular structure to designate the local component responsible for the property appearance. If two structures are compared matching their anchors, the partial order relationship can be judged between the structures. The molecules are ordered in a discrimination net using this partial order, so that the similarity search becomes possible on this net. Three analogical reasoning methods are discussed which utilizes the similar structures as well as their properties found on the net.</p></div>","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"2 6","pages":"Pages 327-336"},"PeriodicalIF":0.0,"publicationDate":"1989-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0898-5529(89)90002-X","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84487837","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 11
Simulation of diffusion-limited aggregation of pectin 果胶有限扩散聚集的模拟
Tetrahedron Computer Methodology Pub Date : 1989-01-01 DOI: 10.1016/0898-5529(89)90018-3
Peter D. Hoagland
{"title":"Simulation of diffusion-limited aggregation of pectin","authors":"Peter D. Hoagland","doi":"10.1016/0898-5529(89)90018-3","DOIUrl":"10.1016/0898-5529(89)90018-3","url":null,"abstract":"<div><p>End-to-end diffusion-limited aggregation of an ideal, monodisperse pectin species with variable probability of interrmolecular crosslinking has been simulated on a lattice. The aggregate was fixed on the lattice as a structure of segmented rods. The growth of averages of size, length, width, and radius of gyration followed a power law dependence on time as measured by number of random lattice movements of diffusing monomer. The structures exhibited multifractal properties that arise from both the diffusion process and the random generation of crosslinking sites. The growth of the average length of the structures was independent of probability of crosslinking under the condition of constant presence of diffusing monomer. The growth of the average size of the structures was directly related to the growth of the average number of crosslinks. Average length, width, and radius of gyration were related to growth of average size by power laws. Macintosh and IBM PC source code and executables are included on disk in this issue.</p></div>","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"2 4","pages":"Pages 233-248"},"PeriodicalIF":0.0,"publicationDate":"1989-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0898-5529(89)90018-3","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88963281","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 1
Residual charges on atoms in organic structures: Molecules containing charged and backdonating atoms 有机结构中原子上的残余电荷:含有带电原子和回供原子的分子
Tetrahedron Computer Methodology Pub Date : 1989-01-01 DOI: 10.1016/0898-5529(89)90012-2
Luca Baumer, Giordano Sala, Guido Sello ∗
{"title":"Residual charges on atoms in organic structures: Molecules containing charged and backdonating atoms","authors":"Luca Baumer,&nbsp;Giordano Sala,&nbsp;Guido Sello ∗","doi":"10.1016/0898-5529(89)90012-2","DOIUrl":"https://doi.org/10.1016/0898-5529(89)90012-2","url":null,"abstract":"<div><p>The extension of a previously described method for the evaluation of atomic charges in organic structures is presented. The application to structures containing charged atoms is considered. A search for the atoms involved in the initial distribution of the charge is afforded extending a method previously described. Bond orders are changed according to the existence of canonical forms. The problem of backdonating atoms is analyzed and discussed and a possible solution is presented. The method is tested through calculation on several molecules and results are discussed. This program is included on disk in this issue.</p></div>","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"2 2","pages":"Pages 105-118"},"PeriodicalIF":0.0,"publicationDate":"1989-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0898-5529(89)90012-2","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91724514","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 8
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