| Atomic solvation parameters applied to molecular dynamics of proteins in solution. | |
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MedLine Citation:
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PMID: 1304905 Owner: NLM Status: MEDLINE |
Abstract/OtherAbstract:
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A solvation energy function for use in the molecular simulation of proteins is proposed. It is based on the accessible surface areas of atoms in the protein and on atomic solvation parameters derived from empirical vapor-to-water free energies of transfer of amino acid side-chain analogs. The energy function and its derivatives were added to the CHARMM molecular simulation program (Brooks, B.R., Bruccoleri, R.E., Olafson, B.D., States, D.J., Swaminathan, S., & Karplus, M., 1983, J. Comput. Chem. 4(2), 187-217). The effect of the added energy term was evaluated by 110 ps of molecular dynamics on the 26-residue protein melittin. The melittin monomer and tetramer were studied both with and without the added term. With the added energy term the monomer partially unfolded, while the secondary structure of the tetramer was preserved, in agreement with reported experiments (Brown, L.R., Lauterwein, J., & Wuethrich, K., 1980, Biochim. Biophys. Acta 622(2), 231-244; Lauterwein, J., Brown, L.R., & Wuethrich, K., 1980, Biochim. Biophys. Acta 622(2), 219-230). |
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Authors:
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L Wesson; D Eisenberg |
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Publication Detail:
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Type: Comparative Study; Journal Article; Research Support, U.S. Gov't, Non-P.H.S.; Research Support, U.S. Gov't, P.H.S. |
Journal Detail:
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Title: Protein science : a publication of the Protein Society Volume: 1 ISSN: 0961-8368 ISO Abbreviation: Protein Sci. Publication Date: 1992 Feb |
Date Detail:
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Created Date: 1993-07-09 Completed Date: 1993-07-09 Revised Date: 2010-09-07 |
Medline Journal Info:
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Nlm Unique ID: 9211750 Medline TA: Protein Sci Country: UNITED STATES |
Other Details:
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Languages: eng Pagination: 227-35 Citation Subset: IM |
Affiliation:
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Molecular Biology Institute, University of California, Los Angeles 90024-1570. |
Export Citation:
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| MeSH Terms | |
Descriptor/Qualifier:
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Amino Acid Sequence Amino Acids / chemistry Chemistry, Physical Computer Simulation Melitten / chemistry* Models, Chemical* Models, Molecular Molecular Sequence Data Physicochemical Phenomena Protein Conformation Proteins / chemistry* Reference Values Solutions / chemistry* Water / chemistry |
| Chemical | |
Reg. No./Substance:
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0/Amino Acids; 0/Proteins; 0/Solutions; 20449-79-0/Melitten; 7732-18-5/Water |
| Comments/Corrections | |
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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