Binding free energies (kcal/mol) of m7GTP and other ligands calculated from both MM-PB/SA and MM-GB/SA.
- Ya-Jun Wang (137203)
- Jing-Fang Wang (124815)
- Jie Ping (137209)
- Yao Yu (137213)
- Ying Wang (11406)
- Peng Lian (137215)
- Xuan Li (137217)
- Yi-Xue Li (21163)
- Pei Hao (27696)
Publication date
September 2012
DOIAbstract
<p>ΔE<sub>ele</sub>: non-bonded electrostatic energy+1,4-electrostatic energy.</p><p>ΔE<sub>vdw</sub>: non-bonded van der Waals energy+1,4-van der Waals energy </p><p>ΔG<sub>sur/PB</sub>: hydrophobic contributions to solvation free energy for the Possion Boltzmann calculations.</p><p>ΔG<sub>cal/PB</sub>: reaction field energy calculated by the Possion Boltzmann approach </p><p>ΔG<sub>sur/GB</sub>: hydrophobic contributions to solvatoion free energy for the Generalized Born calculations.</p><p>ΔG<sub>cal/PB</sub>: reaction field energy calculated by the Generalized Born approach</p
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