Grid-Based Backbone Correction to the ff12SB Protein Force Field for Implicit-Solvent Simulations

Force fields, such as Amber’s ff12SB, can be fairly accurate models of the physical forces in proteins and other biomolecules. When coupled with accurate solvation models, force fields are able to bring insight into the conformational preferences, transitions, pathways, and free energies for these b...

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Veröffentlicht in:	Journal of chemical theory and computation 2015-10, Vol.11 (10), p.4770-4779
Hauptverfasser:	Perez, Alberto, MacCallum, Justin L, Brini, Emiliano, Simmerling, Carlos, Dill, Ken A
Format:	Artikel
Sprache:	eng
Schlagworte:	Biomolecules Computation Free energy Helicity Mathematical models Molecular Dynamics Simulation Packages Protein Folding Proteins Proteins - chemistry Solvents Solvents - chemistry
Online-Zugang:	Volltext
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