Automation of AMOEBA polarizable force field parameterization for small molecules
نویسندگان
چکیده
منابع مشابه
Evaluation of solvation free energies for small molecules with the AMOEBA polarizable force field
The effects of electronic polarization in biomolecular interactions will differ depending on the local dielectric constant of the environment, such as in solvent, DNA, proteins, and membranes. Here the performance of the AMOEBA polarizable force field is evaluated under nonaqueous conditions by calculating the solvation free energies of small molecules in four common organic solvents. Results a...
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Assessment of chemical properties can often require a computationally costly sampling of a high-dimensional phase space in order accurately to predict ensemble-averaged values. Molecular mechanics simulations offer an efficient way to sample such ensembles, with the quality of the results depending on the ability of the force field adequately to describe the energetics of the system under the c...
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In Computer-Aided-Drug-Design (CADD), the electrostatic interactions contribute strongly to the interaction between the drug-molecule and the target. Further, the Coulomb term is crucial for calculating the electrostatic contribution to the solvation energy. In spite of this, conventional Force Fields use the obsolete physical concept of point-monopoles (net atomic charges) and thus, are not ab...
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Molecular force fields have been approaching a generational transition over the past several years, moving away from well-established and well-tuned, but intrinsically limited, fixed point charge models toward more intricate and expensive polarizable models that should allow more accurate description of molecular properties. The recently introduced AMOEBA force field is a leading publicly avail...
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ژورنال
عنوان ژورنال: Theoretical Chemistry Accounts
سال: 2012
ISSN: 1432-881X,1432-2234
DOI: 10.1007/s00214-012-1138-6