Effective energy function for proteins in solution
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چکیده
منابع مشابه
RESEARCH ARTICLES Effective Energy Function for Proteins in Solution
A Gaussian solvent-exclusion model for the solvation free energy is developed. It is based on theoretical considerations and parametrized with experimental data. When combined with the CHARMM 19 polar hydrogen energy function, it provides an effective energy function (EEF1) for proteins in solution. The solvation model assumes that the solvation free energy of a protein molecule is a sum of gro...
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15 صفحه اولPotential energy function and parameters for simulations of the molecular dynamics of proteins and nucleic acids in solution
L We present the complete set of energy parameters used in the ENCAD (Energy Calculation and Dynamics) simulation program [J. Mol. Biol . 168 (1983) 5951. Full detai ls are given of the form of the potential , which has been designed for efficient simulation of trajectories of macromolecules in solution. Emphasis is placed on energy conservation and the nonbonded truncation schemes needed to ac...
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One of the approaches to protein structure prediction is to obtain energy functions which can recognize the native conformation of a given sequence among a zoo of conformations. The discriminations can be done by assigning the lowest energy to the native conformation, with the guarantee that the native is in the zoo. Well-adjusted functions, then, can be used in the search for other (near-) nat...
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ژورنال
عنوان ژورنال: Proteins: Structure, Function, and Genetics
سال: 1999
ISSN: 0887-3585,1097-0134
DOI: 10.1002/(sici)1097-0134(19990501)35:2<133::aid-prot1>3.0.co;2-n