2018
Identification of ions in experimental electrostatic potential maps
Wang J, Liu Z, Frank J, Moore PB. Identification of ions in experimental electrostatic potential maps. IUCrJ 2018, 5: 375-381. PMID: 30002838, PMCID: PMC6038950, DOI: 10.1107/s2052252518006292.Peer-Reviewed Original ResearchElectrostatic potentialElectrostatic potential mapsCation-anion pairsX-ray crystallographyCation peaksIonic pairsAtomic chargesAnion peaksIdentification of ionsIsolated ionsAnionsCationsIonsESP valuesAtomsCryo-electron microscopyPotential mapsHigh scattering anglesElectron distributionMacromoleculesChargeUncharged atomsCryo-EM mapsCrystallography
2017
Effects of aligned α‐helix peptide dipoles on experimental electrostatic potentials
Wang J, Videla PE, Batista VS. Effects of aligned α‐helix peptide dipoles on experimental electrostatic potentials. Protein Science 2017, 26: 1692-1697. PMID: 28556371, PMCID: PMC5563131, DOI: 10.1002/pro.3204.Peer-Reviewed Original ResearchConceptsElectrostatic potentialEM mapsProtein αExperimental electrostatic potentialHelix dipoleDetailed molecular levelHigh-resolution electron microscopyDensity functional theory calculationsProtein functionStructural biologyFunctional theory calculationsElectron microscopyProtein α-helixPartial atomic chargesElectric fieldΑ-helixLong-range featuresMolecular levelNonlocal natureAtomic chargesTheory calculationsDipoleBackbone dipolesRecent breakthroughsProper calculationOn contribution of known atomic partial charges of protein backbone in electrostatic potential density maps
Wang J. On contribution of known atomic partial charges of protein backbone in electrostatic potential density maps. Protein Science 2017, 26: 1098-1104. PMID: 28370507, PMCID: PMC5441424, DOI: 10.1002/pro.3169.Peer-Reviewed Original ResearchConceptsAtomic partial chargesPartial chargesQuantum mechanicsForce field parametersAtomic propertiesPartial atomic chargesDensity mapsAtomic chargesField parametersMolecular dynamicsAtomsElectron microscopyProtein backboneNeutral peptide backboneChargeChain atomsComputer simulationsSide-chain atomsDensityPeptide backboneProtein moleculesModel refinementSimulationsPotential densityBackbone