Molecular Modeling of Bifunctional Chelate Peptide Conjugates. 1. Copper and Indium Parameters for the AMBER Force Field
In this work we describe the development of parameters for In(III) and Cu(II) for the AMBER* force field as found in the modeling package MacroModel. These parameters were developed using automated procedures from a combination of crystallographic structures and ab initio calculations. The new param...
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| Veröffentlicht in: | Inorganic chemistry 2001-09, Vol.40 (20), p.5223-5230 |
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| creator | Reichert, David E Norrby, Per-Ola Welch, Michael J |
| description | In this work we describe the development of parameters for In(III) and Cu(II) for the AMBER* force field as found in the modeling package MacroModel. These parameters were developed using automated procedures from a combination of crystallographic structures and ab initio calculations. The new parameters were added in the form of AMBER* substructures containing specific metal−ligand parameters to the existing force field. These new parameters have produced results in good agreement with experiment without requiring additional changes to the existing AMBER* parameters. These parameters were then utilized to examine the conformational effects caused by the conjugation of InDTPA (DTPA = diethylenetriaminepentaacetic acid) and CuDOTA (DOTA = 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid) to the cyclic octapeptide octreotide. |
| doi_str_mv | 10.1021/ic0012118 |
| format | Article |
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These parameters were then utilized to examine the conformational effects caused by the conjugation of InDTPA (DTPA = diethylenetriaminepentaacetic acid) and CuDOTA (DOTA = 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid) to the cyclic octapeptide octreotide.</description><identifier>ISSN: 0020-1669</identifier><identifier>EISSN: 1520-510X</identifier><identifier>DOI: 10.1021/ic0012118</identifier><identifier>PMID: 11559086</identifier><language>eng</language><publisher>United States: American Chemical Society</publisher><subject>Chelating Agents - chemistry ; Copper - chemistry ; Drug Design ; Heterocyclic Compounds, 1-Ring - chemistry ; Indium - chemistry ; Models, Chemical ; Octreotide - chemistry ; Pentetic Acid - chemistry ; Protein Conformation ; Quantitative Structure-Activity Relationship ; Radiopharmaceuticals - chemistry</subject><ispartof>Inorganic chemistry, 2001-09, Vol.40 (20), p.5223-5230</ispartof><rights>Copyright © 2001 American Chemical Society</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-a281t-6a6b423b8c7557ab59105eb0fe6a2a3f92a7115d237bbf6e678f4a3fdf37d38d3</citedby><cites>FETCH-LOGICAL-a281t-6a6b423b8c7557ab59105eb0fe6a2a3f92a7115d237bbf6e678f4a3fdf37d38d3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://pubs.acs.org/doi/pdf/10.1021/ic0012118$$EPDF$$P50$$Gacs$$H</linktopdf><linktohtml>$$Uhttps://pubs.acs.org/doi/10.1021/ic0012118$$EHTML$$P50$$Gacs$$H</linktohtml><link.rule.ids>314,776,780,2752,27053,27901,27902,56713,56763</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/11559086$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Reichert, David E</creatorcontrib><creatorcontrib>Norrby, Per-Ola</creatorcontrib><creatorcontrib>Welch, Michael J</creatorcontrib><title>Molecular Modeling of Bifunctional Chelate Peptide Conjugates. 1. Copper and Indium Parameters for the AMBER Force Field</title><title>Inorganic chemistry</title><addtitle>Inorg. Chem</addtitle><description>In this work we describe the development of parameters for In(III) and Cu(II) for the AMBER* force field as found in the modeling package MacroModel. These parameters were developed using automated procedures from a combination of crystallographic structures and ab initio calculations. The new parameters were added in the form of AMBER* substructures containing specific metal−ligand parameters to the existing force field. These new parameters have produced results in good agreement with experiment without requiring additional changes to the existing AMBER* parameters. These parameters were then utilized to examine the conformational effects caused by the conjugation of InDTPA (DTPA = diethylenetriaminepentaacetic acid) and CuDOTA (DOTA = 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid) to the cyclic octapeptide octreotide.</description><subject>Chelating Agents - chemistry</subject><subject>Copper - chemistry</subject><subject>Drug Design</subject><subject>Heterocyclic Compounds, 1-Ring - chemistry</subject><subject>Indium - chemistry</subject><subject>Models, Chemical</subject><subject>Octreotide - chemistry</subject><subject>Pentetic Acid - chemistry</subject><subject>Protein Conformation</subject><subject>Quantitative Structure-Activity Relationship</subject><subject>Radiopharmaceuticals - chemistry</subject><issn>0020-1669</issn><issn>1520-510X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2001</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNptkE1rGzEQhkVpadw0h_6BoksLPawrrSxp9xibuAnY1OQDQi9CuxolcrWrjbQL6b-vgk166Wm-nnmHeRH6RMmckpJ-dy0htKS0eoNmlJek4JTcv0UzQnJOhahP0IeU9oSQmi3Ee3RCKec1qcQMPW-Dh3byOuJtMOBd_4CDxUtnp74dXei1x6tH8HoEvINhdAbwKvT76SF30hzTeS6HASLWvcFXvXFTh3c66g5GiAnbEPH4CPh8u7y4xusQW8BrB958RO-s9gnOjvEU3a0vbleXxebnj6vV-abQZUXHQmjRLErWVK3kXOqG15RwaIgFoUvNbF1qmb8xJZNNYwUIWdlF7hvLpGGVYafo60F3iOFpgjSqzqUWvNc9hCmpvC1ryRYZ_HYA2xhSimDVEF2n4x9FiXqxWb3anNnPR9Gp6cD8I4--ZqA4AC6N8Pw61_G3EpJJrm53N2rLNstr-utSvQh-OfC6TWofpph9T_85_BdxB5Ho</recordid><startdate>20010924</startdate><enddate>20010924</enddate><creator>Reichert, David E</creator><creator>Norrby, Per-Ola</creator><creator>Welch, Michael J</creator><general>American Chemical Society</general><scope>BSCLL</scope><scope>CGR</scope><scope>CUY</scope><scope>CVF</scope><scope>ECM</scope><scope>EIF</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope></search><sort><creationdate>20010924</creationdate><title>Molecular Modeling of Bifunctional Chelate Peptide Conjugates. 1. Copper and Indium Parameters for the AMBER Force Field</title><author>Reichert, David E ; Norrby, Per-Ola ; Welch, Michael J</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a281t-6a6b423b8c7557ab59105eb0fe6a2a3f92a7115d237bbf6e678f4a3fdf37d38d3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2001</creationdate><topic>Chelating Agents - chemistry</topic><topic>Copper - chemistry</topic><topic>Drug Design</topic><topic>Heterocyclic Compounds, 1-Ring - chemistry</topic><topic>Indium - chemistry</topic><topic>Models, Chemical</topic><topic>Octreotide - chemistry</topic><topic>Pentetic Acid - chemistry</topic><topic>Protein Conformation</topic><topic>Quantitative Structure-Activity Relationship</topic><topic>Radiopharmaceuticals - chemistry</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Reichert, David E</creatorcontrib><creatorcontrib>Norrby, Per-Ola</creatorcontrib><creatorcontrib>Welch, Michael J</creatorcontrib><collection>Istex</collection><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>Inorganic chemistry</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Reichert, David E</au><au>Norrby, Per-Ola</au><au>Welch, Michael J</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Molecular Modeling of Bifunctional Chelate Peptide Conjugates. 1. Copper and Indium Parameters for the AMBER Force Field</atitle><jtitle>Inorganic chemistry</jtitle><addtitle>Inorg. Chem</addtitle><date>2001-09-24</date><risdate>2001</risdate><volume>40</volume><issue>20</issue><spage>5223</spage><epage>5230</epage><pages>5223-5230</pages><issn>0020-1669</issn><eissn>1520-510X</eissn><abstract>In this work we describe the development of parameters for In(III) and Cu(II) for the AMBER* force field as found in the modeling package MacroModel. These parameters were developed using automated procedures from a combination of crystallographic structures and ab initio calculations. The new parameters were added in the form of AMBER* substructures containing specific metal−ligand parameters to the existing force field. These new parameters have produced results in good agreement with experiment without requiring additional changes to the existing AMBER* parameters. These parameters were then utilized to examine the conformational effects caused by the conjugation of InDTPA (DTPA = diethylenetriaminepentaacetic acid) and CuDOTA (DOTA = 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid) to the cyclic octapeptide octreotide.</abstract><cop>United States</cop><pub>American Chemical Society</pub><pmid>11559086</pmid><doi>10.1021/ic0012118</doi><tpages>8</tpages></addata></record> |
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| source | ACS Publications; MEDLINE |
| subjects | Chelating Agents - chemistry Copper - chemistry Drug Design Heterocyclic Compounds, 1-Ring - chemistry Indium - chemistry Models, Chemical Octreotide - chemistry Pentetic Acid - chemistry Protein Conformation Quantitative Structure-Activity Relationship Radiopharmaceuticals - chemistry |
| title | Molecular Modeling of Bifunctional Chelate Peptide Conjugates. 1. Copper and Indium Parameters for the AMBER Force Field |
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