Force Field for Mg2+, Mn2+, Zn2+, and Cd2+Ions That Have Balanced Interactions with Nucleic Acids
نویسندگان
چکیده
منابع مشابه
Force Field for Mg, Mn, Zn, and Cd Ions That Have Balanced Interactions with Nucleic Acids
Divalent metal ions are of fundamental importance to the function and folding of nucleic acids. Divalent metal ion−nucleic acid interactions are complex in nature and include both territorial and site specific binding. Commonly employed nonbonded divalent ion models, however, are often parametrized against bulk ion properties and are subsequently utilized in biomolecular simulations without con...
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Metal dissociation constants for glyoxalase I from human erythrocytes were determined by use of nitrilotriacetic acid as a metal buffer. The constants for Zn2+, Co2+, Mn2+, and Mg2+ were (2.7 +/- 0.3) X 10(-11) M, (3.0 +/- 0.8) X 10(-10) M, (4.9 +/- 0.5) X 10(-9) M, and (1.0 +/- 0.2) X 10(-6) M, respectively, demonstrating that the natural cofactor, Zn2+, has the highest affinity for the apopro...
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We present the derivation of a new molecular mechanical force field for simulating the structures, conformational energies, and interaction energies of proteins, nucleic acids, and many related organic molecules in condensed phases. This effective two-body force field is the successor to the Weiner et al. force field and was developed with some of the same philosophies, such as the use of a sim...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry B
سال: 2015
ISSN: 1520-6106,1520-5207
DOI: 10.1021/acs.jpcb.5b10423