کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1394051 1501125 2015 16 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Implicit solvent methods for free energy estimation
ترجمه فارسی عنوان
روش های حلال نامناسب برای برآورد انرژی آزاد
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
چکیده انگلیسی


• We review several implicit solvent methods.
• Basic statistical mechanical foundations and derivations are provided.
• Implicit methods can be combined with molecular dynamics to estimate free energy.
• No “one size fits all” approach, the best method depends on the problem at hand.

Solvation is a fundamental contribution in many biological processes and especially in molecular binding. Its estimation can be performed by means of several computational approaches. The aim of this review is to give an overview of existing theories and methods to estimate solvent effects giving a specific focus on the category of implicit solvent models and their use in Molecular Dynamics. In many of these models, the solvent is considered as a continuum homogenous medium, while the solute can be represented at the atomic detail and at different levels of theory. Despite their degree of approximation, implicit methods are still widely employed due to their trade-off between accuracy and efficiency. Their derivation is rooted in the statistical mechanics and integral equations disciplines, some of the related details being provided here. Finally, methods that combine implicit solvent models and molecular dynamics simulation, are briefly described.

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ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: European Journal of Medicinal Chemistry - Volume 91, 16 February 2015, Pages 27–42
نویسندگان
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