Accurate p<i>K</i><sub>a</sub> Calculations in Proteins with Reactive Molecular Dynamics Provide Physical Insight Into the Electrostatic Origins of Their Values
Joshua Zuchniarz, Yu Liu, Chenghan Li, Gregory A. Voth
Abstract
shift of both aspartate and glutamate between bulk water and protein and also to demonstrate that local steric and electrostatic effects largely explain the observed differences.
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Molecular dynamicsSteric effectsWater modelStatistical physicsChemical physicsComputational chemistryForce field (fiction)Biological systemChemistryTransferabilityWork (physics)Density functional theoryPhysicsComputer scienceThermodynamicsMachine learningQuantum mechanicsStereochemistryLogitBiologyFree Radicals and AntioxidantsSpectroscopy and Quantum Chemical StudiesDNA and Nucleic Acid Chemistry