Atomic Radius and Charge Parameter Uncertainty in Biomolecular Solvation Energy Calculations
نویسندگان
چکیده
منابع مشابه
Atomic Radius and Charge Parameter Uncertainty in Biomolecular Solvation Energy Calculations.
Atomic radii and charges are two major parameters used in implicit solvent electrostatics and energy calculations. The optimization problem for charges and radii is underdetermined, leading to uncertainty in the values of these parameters and in the results of solvation energy calculations using these parameters. This paper presents a new method for quantifying this uncertainty in implicit solv...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2018
ISSN: 1549-9618,1549-9626
DOI: 10.1021/acs.jctc.7b00905