Do molecular dynamics force fields accurately model Ramachandran distributions of amino acid residues in water?
Brian Andrews, Jose Guerra, Reinhard Schweitzer‐Stenner, Brigita Urbanc
Abstract
Assessment of four MD force fields and experiment-based Gaussian model with respect to conformational ensembles of 14 guest residues x in GxG peptides in water as measured by reduced χ 2 values of 5 J-coupling constants and amide I′ profiles.
Topics & Concepts
Ramachandran plotPolyproline helixChemistryForce field (fiction)Molecular dynamicsResidue (chemistry)PopulationProtein structureComputational chemistryCrystallographyPhysicsPeptideOrganic chemistryBiochemistryDemographySociologyQuantum mechanicsProtein Structure and DynamicsSpectroscopy and Quantum Chemical StudiesEnzyme Structure and Function