A Self-Consistent Space-Domain Decomposition Method for QM/MM Computations of Protein Electrostatic Potentials
Gascon J, Leung S, Batista E, Batista V. A Self-Consistent Space-Domain Decomposition Method for QM/MM Computations of Protein Electrostatic Potentials. Journal Of Chemical Theory And Computation 2005, 2: 175-186. PMID: 26626392, DOI: 10.1021/ct050218h.Peer-Reviewed Original ResearchProtein electrostatic potentialElectrostatic potentialElectrostatic potential atomic chargesPolarization effectsCorresponding electrostatic potentialFull QM calculationsMutual polarization effectsMM force fieldsPoint charge modelQM calculationsQuantitative agreementAtomic chargesForce fieldMolecular domainsProtein environmentProtein-protein electrostatic interactions