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The Semiempirical Quantum Mechanical Scoring Function for In Silico Drug Design.
- Published in:
- ChemPlusChem, 2013, v. 78, n. 9, p. 921, doi. 10.1002/cplu.201300199
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- Article
Investigation of the Hydroxylation Mechanism of Noncoupled Copper Oxygenases by Ab Initio Molecular Dynamics Simulations.
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- Chemistry - A European Journal, 2013, v. 19, n. 51, p. 17328, doi. 10.1002/chem.201301000
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- Article
QM/MM Calculations with deMon2k.
- Published in:
- Molecules, 2015, v. 20, n. 3, p. 4780, doi. 10.3390/molecules20034780
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- Article
Front Cover: SQM/COSMO Scoring Function: Reliable Quantum‐Mechanical Tool for Sampling and Ranking in Structure‐Based Drug Design (ChemPlusChem 11/2020).
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- ChemPlusChem, 2020, v. 85, n. 11, p. 2357, doi. 10.1002/cplu.202000628
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- Publication type:
- Article
SQM/COSMO Scoring Function: Reliable Quantum‐Mechanical Tool for Sampling and Ranking in Structure‐Based Drug Design.
- Published in:
- ChemPlusChem, 2020, v. 85, n. 11, p. 2361, doi. 10.1002/cplu.202000627
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- Publication type:
- Article
SQM/COSMO Scoring Function: Reliable Quantum‐Mechanical Tool for Sampling and Ranking in Structure‐Based Drug Design.
- Published in:
- ChemPlusChem, 2020, v. 85, n. 11, p. 2362, doi. 10.1002/cplu.202000120
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- Article
Halogen bond tunability II: the varying roles of electrostatic and dispersion contributions to attraction in halogen bonds.
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- Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4651, doi. 10.1007/s00894-012-1428-x
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- Article
Competition between halogen, dihalogen and hydrogen bonds in bromo- and iodomethanol dimers.
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- Journal of Molecular Modeling, 2013, v. 19, n. 7, p. 2879, doi. 10.1007/s00894-012-1727-2
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- Publication type:
- Article
Halogen bond tunability I: the effects of aromatic fluorine substitution on the strengths of halogen-bonding interactions involving chlorine, bromine, and iodine.
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- Journal of Molecular Modeling, 2011, v. 17, n. 12, p. 3309, doi. 10.1007/s00894-011-1015-6
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- Article
On the Role of Charge Transfer in Many‐Body Non‐Covalent Interactions.
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- ChemPhysChem, 2023, v. 24, n. 18, p. 1, doi. 10.1002/cphc.202300329
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- Publication type:
- Article
Benchmark Data Sets of Boron Cluster Dihydrogen Bonding for the Validation of Approximate Computational Methods.
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- ChemPhysChem, 2020, v. 21, n. 23, p. 2599, doi. 10.1002/cphc.202000729
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- Publication type:
- Article
Impressive Enrichment of Semiempirical Quantum Mechanics‐Based Scoring Function: HSP90 Protein with 4541 Inhibitors and Decoys.
- Published in:
- ChemPhysChem, 2019, v. 20, n. 21, p. 2721, doi. 10.1002/cphc.201900975
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- Article
Front Cover: Impressive Enrichment of Semiempirical Quantum Mechanics‐Based Scoring Function: HSP90 Protein with 4541 Inhibitors and Decoys (ChemPhysChem 21/2019).
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- ChemPhysChem, 2019, v. 20, n. 21, p. 2718, doi. 10.1002/cphc.201900976
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- Publication type:
- Article
Impressive Enrichment of Semiempirical Quantum Mechanics‐Based Scoring Function: HSP90 Protein with 4541 Inhibitors and Decoys.
- Published in:
- ChemPhysChem, 2019, v. 20, n. 21, p. 2759, doi. 10.1002/cphc.201900628
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- Publication type:
- Article
Ranking Power of the SQM/COSMO Scoring Function on Carbonic Anhydrase II–Inhibitor Complexes.
- Published in:
- ChemPhysChem, 2018, v. 19, n. 7, p. 873, doi. 10.1002/cphc.201701104
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- Article
Competition between Halogen, Hydrogen and Dihydrogen Bonding in Brominated Carboranes.
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- ChemPhysChem, 2016, v. 17, n. 21, p. 3373, doi. 10.1002/cphc.201600848
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- Publication type:
- Article
Transferable scoring function based on semiempirical quantum mechanical PM6-DH2 method: CDK2 with 15 structurally diverse inhibitors.
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- Journal of Computer-Aided Molecular Design, 2011, v. 25, n. 3, p. 223, doi. 10.1007/s10822-011-9413-5
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- Article
Disseminated intravascular coagulation associated with toxic epidermal necrolysis (Lyell's syndrome).
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- British Journal of Dermatology, 1979, v. 100, n. 5, p. 551, doi. 10.1111/j.1365-2133.1979.tb05580.x
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- Article
Description of halogen bonding in semiempirical quantum‐mechanical and self‐consistent charge density‐functional tight‐binding methods.
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- Journal of Computational Chemistry, 2019, v. 40, n. 17, p. 1633, doi. 10.1002/jcc.25816
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- Article
Description of non-covalent interactions in SCC-DFTB methods.
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- Journal of Computational Chemistry, 2017, v. 38, n. 10, p. 688, doi. 10.1002/jcc.24725
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- Article
Cuby: An integrative framework for computational chemistry.
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- Journal of Computational Chemistry, 2016, v. 37, n. 13, p. 1230, doi. 10.1002/jcc.24312
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- Article
On the Nature of DNA-Duplex Stability.
- Published in:
- Chemistry - A European Journal, 2007, v. 13, n. 10, p. 2983, doi. 10.1002/chem.200601120
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- Article
Evaluation of the performance of post-Hartree-Fock methods in terms of intermolecular distance in noncovalent complexes.
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- Journal of Computational Chemistry, 2012, v. 33, n. 6, p. 691, doi. 10.1002/jcc.22899
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- Publication type:
- Article
A Nexus between Theory and Experiment: Non-Empirical Quantum Mechanical Computational Methodology Applied to Cucurbit[ n]uril⋅Guest Binding Interactions.
- Published in:
- Chemistry - A European Journal, 2016, v. 22, n. 48, p. 17226, doi. 10.1002/chem.201601833
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- Article
Inside Back Cover: A Nexus between Theory and Experiment: Non-Empirical Quantum Mechanical Computational Methodology Applied to Cucurbit[ n]uril⋅Guest Binding Interactions (Chem. Eur. J. 48/2016).
- Published in:
- Chemistry - A European Journal, 2016, v. 22, n. 48, p. 17487, doi. 10.1002/chem.201604747
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- Article
Binding Energies of the π-Stacked Anisole Dimer: New Molecular Beam-Laser Spectroscopy Experiments and CCSD(T) Calculations.
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- 2015
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- Publication type:
- Other
Cover Picture: Binding Energies of the π-Stacked Anisole Dimer: New Molecular Beam-Laser Spectroscopy Experiments and CCSD(T) Calculations (Chem. Eur. J. 18/2015).
- Published in:
- Chemistry - A European Journal, 2015, v. 21, n. 18, p. 6633, doi. 10.1002/chem.201590072
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- Publication type:
- Article
Binding Energies of the π-Stacked Anisole Dimer: New Molecular Beam-Laser Spectroscopy Experiments and CCSD(T) Calculations.
- Published in:
- Chemistry - A European Journal, 2015, v. 21, n. 18, p. 6740, doi. 10.1002/chem.201406134
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- Publication type:
- Article
SQM2.20: Semiempirical quantum-mechanical scoring function yields DFT-quality protein–ligand binding affinity predictions in minutes.
- Published in:
- Nature Communications, 2024, v. 15, n. 1, p. 1, doi. 10.1038/s41467-024-45431-8
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- Publication type:
- Article
MP2.5 and MP2.X: Approaching CCSD(T) Quality Description of Noncovalent Interaction at the Cost of a Single CCSD Iteration.
- Published in:
- ChemPhysChem, 2013, v. 14, n. 4, p. 698, doi. 10.1002/cphc.201200850
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- Article
Pnictogen bonding in pyrazine•PnX (Pn = P, As, Sb and X = F, Cl, Br) complexes.
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- Journal of Molecular Modeling, 2017, v. 23, n. 11, p. 1, doi. 10.1007/s00894-017-3502-x
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- Article
Inventio et/versus imitatio.
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- Art / Umění, 2011, v. 59, n. 6, p. 488
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- Article