发布求助
文献互助 智能选刊 最新文献

Journal of molecular graphics最新文献

筛选
英文 中文
书评kenny B. Lipkowitz, Donald B. Boyd，《计算化学评论》，第6卷，VCH出版社，Inc. (1995)， ISBN 1-56081-667-8。19 + 480页。
Journal of molecular graphics Pub Date : 1996-02-01 DOI: 10.1016/0263-7855(96)00024-0
William J. Welsh
{"title":"","authors":"William J. Welsh","doi":"10.1016/0263-7855(96)00024-0","DOIUrl":"10.1016/0263-7855(96)00024-0","url":null,"abstract":"","PeriodicalId":73837,"journal":{"name":"Journal of molecular graphics","volume":"14 1","pages":"Pages 56-57"},"PeriodicalIF":0.0,"publicationDate":"1996-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0263-7855(96)00024-0","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"53794862","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
Color Illustrations 彩色插图
Journal of molecular graphics Pub Date : 1996-02-01 DOI: 10.1016/S0263-7855(96)90006-5
{"title":"Color Illustrations","authors":"","doi":"10.1016/S0263-7855(96)90006-5","DOIUrl":"https://doi.org/10.1016/S0263-7855(96)90006-5","url":null,"abstract":"","PeriodicalId":73837,"journal":{"name":"Journal of molecular graphics","volume":"14 1","pages":"Pages 23-32"},"PeriodicalIF":0.0,"publicationDate":"1996-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S0263-7855(96)90006-5","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"137396754","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
Neural networks as a tool for compact representation of ab initio molecular potential energy surfaces 神经网络作为从头算分子势能面紧凑表示的工具
Journal of molecular graphics Pub Date : 1996-02-01 DOI: 10.1016/0263-7855(95)00087-9
Erwin Tafeit, Willibald Estelberger, Renate Horejsi, Reinhard Moeller, Karl Oettl, Karoline Vrecko, Gilbert Reibnegger
{"title":"Neural networks as a tool for compact representation of ab initio molecular potential energy surfaces","authors":"Erwin Tafeit,&nbsp;Willibald Estelberger,&nbsp;Renate Horejsi,&nbsp;Reinhard Moeller,&nbsp;Karl Oettl,&nbsp;Karoline Vrecko,&nbsp;Gilbert Reibnegger","doi":"10.1016/0263-7855(95)00087-9","DOIUrl":"10.1016/0263-7855(95)00087-9","url":null,"abstract":"<div><p><em>Ab initio</em> quantum chemical calculations of molecular properties such as, e.g., torsional potential energies, require massive computational effort even for moderately sized molecules, if basis sets with a reasonable quality are employed. Using <em>ab initio</em> data on conformational properties of the cofactor (<em>6R,1′R,2′S</em>)-5,6,7,8-tetrahydrobiopterin, we demonstrate that error backpropagation networks can be established that efficiently approximate complicated functional relationships such as torsional potential energy surfaces of a flexible molecule. Our pilot simulations suggest that properly trained neural networks might provide an extremely compact storage medium for quantum chemically obtained information. Moreover, they are outstandingly comfortable tools when it comes to making use of the stored information. One possible application is demonstrated, namely, computation of relaxed torsional energy surfaces.</p></div>","PeriodicalId":73837,"journal":{"name":"Journal of molecular graphics","volume":"14 1","pages":"Pages 12-18"},"PeriodicalIF":0.0,"publicationDate":"1996-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0263-7855(95)00087-9","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"19718080","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: 25
Structural basis of p21H-ras molecular switch inhibition by a neutralizing antibody 中和抗体抑制p21H-ras分子开关的结构基础
Journal of molecular graphics Pub Date : 1996-02-01 DOI: 10.1016/0263-7855(96)00020-3
William M. Gallagher , Guy H. Grant
{"title":"Structural basis of p21H-ras molecular switch inhibition by a neutralizing antibody","authors":"William M. Gallagher ,&nbsp;Guy H. Grant","doi":"10.1016/0263-7855(96)00020-3","DOIUrl":"10.1016/0263-7855(96)00020-3","url":null,"abstract":"<div><p>The ras oncogene product p21 functions as a molecular switch in the early section of the signal transduction pathway that is involved in cell growth and differentiation. When the protein is in its GTP-complexed form it is active in signal transduction, whereas it is inactive in its GDP-complexed form. The transforming activity of p21<sup><em>ras</em></sup> is neutralized by the mouse monoclonal antibody Y13-259, possibly by preventing GDP-GTP exchange. A molecular model of the variable fragment of Y13-259 has been derived using a knowledge-based prediction approach and computer-assisted modeling techniques. An analysis of this model while complexed with p21<sup><em>ras</em></sup>/(GDP) indicated that the two molecular switch regions are constrained by complex formation. Antibody binding inhibits GDP-GTP exchange through a mechanism of steric hindrance. Having identified necessary bound sites for inhibition, and explored their electrostatic properties, it should be possible to proceed with the design of antibody mimics as therapeutic agents in cancer control.</p></div>","PeriodicalId":73837,"journal":{"name":"Journal of molecular graphics","volume":"14 1","pages":"Pages 42-50"},"PeriodicalIF":0.0,"publicationDate":"1996-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0263-7855(96)00020-3","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"19718084","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
MOLMOL: A program for display and analysis of macromolecular structures MOLMOL:显示和分析大分子结构的程序
Journal of molecular graphics Pub Date : 1996-02-01 DOI: 10.1016/0263-7855(96)00009-4
Reto Koradi, Martin Billeter, Kurt Wüthrich
{"title":"MOLMOL: A program for display and analysis of macromolecular structures","authors":"Reto Koradi,&nbsp;Martin Billeter,&nbsp;Kurt Wüthrich","doi":"10.1016/0263-7855(96)00009-4","DOIUrl":"10.1016/0263-7855(96)00009-4","url":null,"abstract":"<div><p>MOLMOL is a molecular graphics program for display, analysis, and manipulation of three-dimensional structures of biological macromolecules, with special emphasis on nuclear magnetic resonance (NMR) solution structures of proteins and nucleic acids. MOLMOL has a graphical user interface with menus, dialog boxes, and on-line help. The display possibilities include conventional presentation, as well as novel schematic drawings, with the option of combining different presentations in one view of a molecule. Covalent molecular structures can be modified by addition or removal of individual atoms and bonds, and three-dimensional structures can be manipulated by interactive rotation about individual bonds. Special efforts were made to allow for appropriate display and analysis of the sets of typically 20–40 conformers that are conventionally used to represent the result of an NMR structure determination, using functions for superimposing sets of conformers, calculation of root mean square distance (RMSD) values, identification of hydrogen bonds, checking and displaying violations of NMR constraints, and identification and listing of short distances between pairs of hydrogen atoms.</p></div>","PeriodicalId":73837,"journal":{"name":"Journal of molecular graphics","volume":"14 1","pages":"Pages 51-55"},"PeriodicalIF":0.0,"publicationDate":"1996-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0263-7855(96)00009-4","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"19718085","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: 6418
Detection and geometric modeling of molecular surfaces and cavities using digital mathematical morphological operations 使用数字数学形态学操作的分子表面和空腔的检测和几何建模
Journal of molecular graphics Pub Date : 1995-12-01 DOI: 10.1016/0263-7855(95)00071-2
Masato Masuya, Junta Doi
{"title":"Detection and geometric modeling of molecular surfaces and cavities using digital mathematical morphological operations","authors":"Masato Masuya,&nbsp;Junta Doi","doi":"10.1016/0263-7855(95)00071-2","DOIUrl":"10.1016/0263-7855(95)00071-2","url":null,"abstract":"<div><p>We developed a digital method based on mathematical morphological operations to obtain three types of surfaces: van der Waals surface, solvent-accessible surface, and molecular surface, to extract the cavities on the surface and interior part of the molecule and to extract the ligand portions in contact with the cavities. The molecular surface, the cavities and the portions, and the heme region are visualized using solid modeling.</p><p>The method enables us to obtain the volumes of the cavities and inhibitor portions and the areas of the surfaces. Solid modeling enables us to obtain cross-sections at arbitrary positions. This will have considerable utility in docking studies.</p></div>","PeriodicalId":73837,"journal":{"name":"Journal of molecular graphics","volume":"13 6","pages":"Pages 331-336"},"PeriodicalIF":0.0,"publicationDate":"1995-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0263-7855(95)00071-2","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"19788259","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: 40
Models of ion pores in N-type voltage-gated calcium channels n型电压门控钙通道中的离子孔模型
Journal of molecular graphics Pub Date : 1995-12-01 DOI: 10.1016/0263-7855(95)00074-7
Stephen W. Doughty , Frank E. Blaney , W.Graham Richards
{"title":"Models of ion pores in N-type voltage-gated calcium channels","authors":"Stephen W. Doughty ,&nbsp;Frank E. Blaney ,&nbsp;W.Graham Richards","doi":"10.1016/0263-7855(95)00074-7","DOIUrl":"10.1016/0263-7855(95)00074-7","url":null,"abstract":"<div><p>Two computer models of the outer vestibule of the pore of the N-type voltage-gated Ca<sup>2+</sup> channel are predicted. The models are constructed from β-hairpin peptide segments in the S5–S6 loops of each of the four domains that produce the channel. These hairpins together are modeled to form a short eight-stranded β barrel. The models contain a ring of glutamates at the base of the barrel, which have been shown by mutagenesis experiments to function as a selectivity filter. These filters are suggested by the models to be of the correct dimensions to allow the permeation of a hydrated calcium ion, where the filter glutamates may substitute for molecules of water from the hydration shell of the ion. The models also suggest that a ring of threonines and an aspartate might be present between the mouth of the pore and the filter, and hence the models may prove useful in suggesting future mutagenesis experiments.</p></div>","PeriodicalId":73837,"journal":{"name":"Journal of molecular graphics","volume":"13 6","pages":"Pages 342-348"},"PeriodicalIF":0.0,"publicationDate":"1995-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0263-7855(95)00074-7","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"19788261","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: 17
Variable mapping of structure-activity relationships: Application to 17-spirolactone derivatives with mineralocorticoid activity 构效关系的可变映射:应用于具有矿物皮质激素活性的17-螺内酯衍生物
Journal of molecular graphics Pub Date : 1995-12-01 DOI: 10.1016/0263-7855(95)00079-8
Gérard Grassy , Patrick Trape , Jacques Bompart , Bernard Calas , Gilles Auzou
{"title":"Variable mapping of structure-activity relationships: Application to 17-spirolactone derivatives with mineralocorticoid activity","authors":"Gérard Grassy ,&nbsp;Patrick Trape ,&nbsp;Jacques Bompart ,&nbsp;Bernard Calas ,&nbsp;Gilles Auzou","doi":"10.1016/0263-7855(95)00079-8","DOIUrl":"10.1016/0263-7855(95)00079-8","url":null,"abstract":"<div><p>Fifty-four steroid homologs, belonging to the series of 17-spirolactones, were modelled by molecular and quantum mechanics. We studied the affinity of these compounds for the cytosolic mineralocorticoid receptor by way of various parameters describing each structure and its molecular properties. After the failure of a classic preliminary QSAR study, demonstrating the nonlinear relationships between affinity and structural descriptors, we constructed a model allowing us to predict the affinity of new compounds. Our method is based on simple graphic tools coupled to a cluster significance analysis. A complementary study of the activity relating the prediction of the antagonist/agonist character of 37 high-affinity compounds was also carried out using the same methodology. The principal electronic and structural characteristics leading to a selective activity were revealed.</p></div>","PeriodicalId":73837,"journal":{"name":"Journal of molecular graphics","volume":"13 6","pages":"Pages 356-367"},"PeriodicalIF":0.0,"publicationDate":"1995-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0263-7855(95)00079-8","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"19788262","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
Author/title index 作者/标题索引
Journal of molecular graphics Pub Date : 1995-12-01 DOI: 10.1016/0263-7855(95)90029-2
{"title":"Author/title index","authors":"","doi":"10.1016/0263-7855(95)90029-2","DOIUrl":"https://doi.org/10.1016/0263-7855(95)90029-2","url":null,"abstract":"","PeriodicalId":73837,"journal":{"name":"Journal of molecular graphics","volume":"13 6","pages":"Pages 386-387"},"PeriodicalIF":0.0,"publicationDate":"1995-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0263-7855(95)90029-2","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136937145","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
Color illustrations 彩色插图
Journal of molecular graphics Pub Date : 1995-12-01 DOI: 10.1016/0263-7855(95)90028-4
{"title":"Color illustrations","authors":"","doi":"10.1016/0263-7855(95)90028-4","DOIUrl":"https://doi.org/10.1016/0263-7855(95)90028-4","url":null,"abstract":"","PeriodicalId":73837,"journal":{"name":"Journal of molecular graphics","volume":"13 6","pages":"Pages 349-355"},"PeriodicalIF":0.0,"publicationDate":"1995-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0263-7855(95)90028-4","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136937147","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
首页 上一页
0
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整，为了账户安全，请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
请完成安全验证×
相关产品
×
本文献相关产品
联系我们：info@booksci.cn Book学术提供免费学术资源搜索服务，方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号：481959085
Book学术官方微信