PKA17—A Coarse‐Grain Grid‐Based Methodology and Web‐Based Software for Predicting Protein pK<sub>a</sub> Shifts.
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- Journal of Computational Chemistry, 2019, v. 40, n. 18, p. 1718, doi. 10.1002/jcc.25826
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2019 AND VI 40 AND IP 18
Results: 8
1
2
Structures, binding energies, temperature effects, infrared spectroscopy of [Mg(NH<sub>3</sub>)<sub>n = 1−10</sub>]<sup>+</sup> clusters from DFT and MP2 investigations.
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- Journal of Computational Chemistry, 2019, v. 40, n. 18, p. 1707, doi. 10.1002/jcc.25825
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- Article
3
Achieving band convergence by tuning the bonding ionicity in n‐type Mg<sub>3</sub>Sb<sub>2</sub>.
- Published in:
- Journal of Computational Chemistry, 2019, v. 40, n. 18, p. 1693, doi. 10.1002/jcc.25822
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- Publication type:
- Article
4
Finite‐Temperature Dimer Method for Finding Saddle Points on Free Energy Surfaces.
- Published in:
- Journal of Computational Chemistry, 2019, v. 40, n. 18, p. 1701, doi. 10.1002/jcc.25824
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- Publication type:
- Article
5
The gram‐negative outer membrane modeler: Automated building of lipopolysaccharide‐rich bacterial outer membranes in four force fields.
- Published in:
- Journal of Computational Chemistry, 2019, v. 40, n. 18, p. 1727, doi. 10.1002/jcc.25823
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- Publication type:
- Article
6
A Boundary‐Integral Approach for the Poisson–Boltzmann Equation with Polarizable Force Fields.
- Published in:
- Journal of Computational Chemistry, 2019, v. 40, n. 18, p. 1680, doi. 10.1002/jcc.25820
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- Publication type:
- Article
7
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2019, v. 40, n. 18, p. 1675, doi. 10.1002/jcc.25490
- Publication type:
- Article
8
Cover Image, Volume 40, Issue 18.
- Published in:
- Journal of Computational Chemistry, 2019, v. 40, n. 18, p. C1, doi. 10.1002/jcc.25391
- Publication type:
- Article