New Soft-Core Potential Function for Molecular Dynamics Based Alchemical Free Energy Calculations
نویسندگان
چکیده
منابع مشابه
New Soft-Core Potential Function for Molecular Dynamics Based Alchemical Free Energy Calculations.
The fields of rational drug design and protein engineering benefit from accurate free energy calculations based on molecular dynamics simulations. A thermodynamic integration scheme is often used to calculate changes in the free energy of a system by integrating the change of the system's Hamiltonian with respect to a coupling parameter. These methods exploit nonphysical pathways over thermodyn...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2012
ISSN: 1549-9618,1549-9626
DOI: 10.1021/ct300220p