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Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

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Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

Aleksandr V. Marenich; Christopher J. Cramer; Donald G. Truhlar · The Journal of Physical Chemistry B · 2009

We present a new continuum solvation model based on the quantum mechanical charge density of a solute molecule interacting with a continuum description of the solvent. The model is called SMD, where the "D" stands for "d...

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All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins

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All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins

Alexander D. MacKerell; Donald Bashford; M. Bellott; Roland L. Dunbrack; Jeffrey D. Evanseck; Martin J. Field; Stefan Fischer; Jun Gao · The Journal of Physical Chemistry B · 1998

New protein parameters are reported for the all-atom empirical energy function in the CHARMM program. The parameter evaluation was based on a self-consistent approach designed to achieve a balance between the internal (b...

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