G Andres Cisneros

Summary

Affiliation: National Institutes of Health
Country: USA

Publications

  1. pmc Intermolecular electrostatic energies using density fitting
    G Andres Cisneros
    Laboratory of Structural Biology, National Institute of Environmental Health Sciences, Research Triangle Park, North Carolina 27707, USA
    J Chem Phys 123:044109. 2005
  2. pmc Generalization of the Gaussian electrostatic model: extension to arbitrary angular momentum, distributed multipoles, and speedup with reciprocal space methods
    G Andres Cisneros
    Laboratory of Structural Biology, National Institute of Environmental Health Sciences, Research Triangle Park, North Carolina, 27709, USA
    J Chem Phys 125:184101. 2006
  3. pmc Catalytic mechanism of human DNA polymerase lambda with Mg2+ and Mn2+ from ab initio quantum mechanical/molecular mechanical studies
    G Andres Cisneros
    Laboratory of Structural Biology, National Institute of Environmental Health Sciences, Research Triangle Park RTP, NC 27709, USA
    DNA Repair (Amst) 7:1824-34. 2008
  4. pmc Reaction mechanism of the epsilon subunit of E. coli DNA polymerase III: insights into active site metal coordination and catalytically significant residues
    G Andres Cisneros
    Laboratory of Structural Biology, National Institute of Environmental Health Sciences, Research Triangle Park, North Carolina 27709, USA
    J Am Chem Soc 131:1550-6. 2009
  5. ncbi request reprint Towards accurate solvation dynamics of divalent cations in water using the polarizable amoeba force field: From energetics to structure
    Jean Philip Piquemal
    Laboratory of Structural Biology, National Institute of Environmental Health Sciences, Research Triangle Park, North Carolina 27709, USA
    J Chem Phys 125:054511. 2006
  6. pmc Towards a force field based on density fitting
    Jean Philip Piquemal
    Laboratory of Structural Biology, National Institute of Environmental Health Sciences, Research Triangle Park, North Carolina 27709, USA
    J Chem Phys 124:104101. 2006
  7. pmc Numerical fitting of molecular properties to Hermite Gaussians
    G Andres Cisneros
    Laboratory of Structural Biology, National Institute of Environmental Health Sciences, Research Triangle Park RTP, NC 27709, USA
    J Phys Chem A 111:12049-56. 2007

Detail Information

Publications7

  1. pmc Intermolecular electrostatic energies using density fitting
    G Andres Cisneros
    Laboratory of Structural Biology, National Institute of Environmental Health Sciences, Research Triangle Park, North Carolina 27707, USA
    J Chem Phys 123:044109. 2005
    ..Our results show a very good agreement with ab initio calculations for all properties as well as interaction energies...
  2. pmc Generalization of the Gaussian electrostatic model: extension to arbitrary angular momentum, distributed multipoles, and speedup with reciprocal space methods
    G Andres Cisneros
    Laboratory of Structural Biology, National Institute of Environmental Health Sciences, Research Triangle Park, North Carolina, 27709, USA
    J Chem Phys 125:184101. 2006
    ..For the small and intermediate auxiliaries, PME shows faster times than FFP at both accuracies and the advantage of PME widens at higher accuracy, while for the largest auxiliary, the opposite occurs...
  3. pmc Catalytic mechanism of human DNA polymerase lambda with Mg2+ and Mn2+ from ab initio quantum mechanical/molecular mechanical studies
    G Andres Cisneros
    Laboratory of Structural Biology, National Institute of Environmental Health Sciences, Research Triangle Park RTP, NC 27709, USA
    DNA Repair (Amst) 7:1824-34. 2008
    ..There is partial conservation of these residues across the Pol X family of DNA polymerases...
  4. pmc Reaction mechanism of the epsilon subunit of E. coli DNA polymerase III: insights into active site metal coordination and catalytically significant residues
    G Andres Cisneros
    Laboratory of Structural Biology, National Institute of Environmental Health Sciences, Research Triangle Park, North Carolina 27709, USA
    J Am Chem Soc 131:1550-6. 2009
    ..Some of these residues were found to be structurally conserved on human TREX1, the exonuclease domains from E. coli DNA-Pol I, and the DNA polymerase of bacteriophage RB69...
  5. ncbi request reprint Towards accurate solvation dynamics of divalent cations in water using the polarizable amoeba force field: From energetics to structure
    Jean Philip Piquemal
    Laboratory of Structural Biology, National Institute of Environmental Health Sciences, Research Triangle Park, North Carolina 27709, USA
    J Chem Phys 125:054511. 2006
    ..Additionally, we have observed that the coordination of the calcium cation is influenced by the size of the periodic water box, a recurrent issue in first principles molecular dynamics studies...
  6. pmc Towards a force field based on density fitting
    Jean Philip Piquemal
    Laboratory of Structural Biology, National Institute of Environmental Health Sciences, Research Triangle Park, North Carolina 27709, USA
    J Chem Phys 124:104101. 2006
    ..Preliminary results for Coulomb and exchange-repulsion energies of metal cation complexes and coupled cluster singles doubles electron densities are discussed...
  7. pmc Numerical fitting of molecular properties to Hermite Gaussians
    G Andres Cisneros
    Laboratory of Structural Biology, National Institute of Environmental Health Sciences, Research Triangle Park RTP, NC 27709, USA
    J Phys Chem A 111:12049-56. 2007
    ..Using atom centered Hermite Gaussians, this calculation is only 1 order of magnitude slower than conventional atom-centered point charges...