PepPro: A Nonredundant Structure Data Set for Benchmarking Peptide–Protein Computational Docking.
- Published in:
- Journal of Computational Chemistry, 2020, v. 41, n. 4, p. 362, doi. 10.1002/jcc.26114
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2020 AND VI 41 AND IP 4
Results: 12
1
2
PyRETIS 2: An improbability drive for rare events.
- Published in:
- Journal of Computational Chemistry, 2020, v. 41, n. 4, p. 370, doi. 10.1002/jcc.26112
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- Article
3
Martini Force Field for Protonated Polyethyleneimine.
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- Journal of Computational Chemistry, 2020, v. 41, n. 4, p. 349, doi. 10.1002/jcc.26110
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- Publication type:
- Article
4
A metadynamics perspective on the reduction mechanism of the Pt(IV) asplatin prodrug.
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- Journal of Computational Chemistry, 2020, v. 41, n. 4, p. 290, doi. 10.1002/jcc.26100
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- Article
5
Kinetics and Thermodynamics of Reactions Involving Criegee Intermediates: An Assessment of Density Functional Theory and Ab Initio Methods Through Comparison with CCSDT(Q)/CBS Data.
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- Journal of Computational Chemistry, 2020, v. 41, n. 4, p. 328, doi. 10.1002/jcc.26106
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- Publication type:
- Article
6
Activation Strain Analyses of Counterion and Solvent Effects on the Ion‐Pair S<sub>N</sub>2 Reaction of NH2− and CH<sub>3</sub>Cl.
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- Journal of Computational Chemistry, 2020, v. 41, n. 4, p. 317, doi. 10.1002/jcc.26104
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- Publication type:
- Article
7
Density Functional Studies of Coenzyme NADPH and Its Oxidized Form NADP<sup>+</sup>: Structures, UV–Vis Spectra, and the Oxidation Mechanism of NADPH.
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- Journal of Computational Chemistry, 2020, v. 41, n. 4, p. 305, doi. 10.1002/jcc.26103
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- Publication type:
- Article
8
Performance of Range Separated Density Functional in Solvent Continuum: Tuning Long‐range Hartree–Fock Exchange for Improved Orbital Energies.
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- Journal of Computational Chemistry, 2020, v. 41, n. 4, p. 295, doi. 10.1002/jcc.26101
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- Publication type:
- Article
9
A Computational Analysis of the Intrinsic Plasticity of Five‐Coordinate Cu(II) Complexes and the Factors Leading to the Breakdown of the Orbital Directing Effect in Paddlewheel Secondary Building Units.
- Published in:
- Journal of Computational Chemistry, 2020, v. 41, n. 4, p. 340, doi. 10.1002/jcc.26107
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- Publication type:
- Article
10
Mechanistic Study of Unprecedented Highly Regioselective Hydrocyanation of Terminal Alkynes: Insight into the Origins of the Regioselectivity and Ligand Effects.
- Published in:
- Journal of Computational Chemistry, 2020, v. 41, n. 4, p. 279, doi. 10.1002/jcc.26099
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- Publication type:
- Article
11
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2020, v. 41, n. 4, p. 273, doi. 10.1002/jcc.25888
- Publication type:
- Article
12
Cover Image, Volume 41, Issue 4.
- Published in:
- Journal of Computational Chemistry, 2020, v. 41, n. 4, p. C1, doi. 10.1002/jcc.25887
- Publication type:
- Article