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Biocatalytic and Regioselective Exchange of 2‐O‐Benzoyl for 2‐O‐(m‐Substituted)Benzoyl Groups to Make Precursors of Next‐Generation Paclitaxel Drugs.
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- ChemCatChem, 2024, v. 16, n. 9, p. 1, doi. 10.1002/cctc.202400186
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Cover Feature: Biocatalytic and Regioselective Exchange of 2‐O‐Benzoyl for 2‐O‐(m‐Substituted)Benzoyl Groups to Make Precursors of Next‐Generation Paclitaxel Drugs (ChemCatChem 9/2024).
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- ChemCatChem, 2024, v. 16, n. 9, p. 1, doi. 10.1002/cctc.202480903
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Refinement of pairwise potentials via logistic regression to score protein‐protein interactions.
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- Proteins, 2020, v. 88, n. 12, p. 1559, doi. 10.1002/prot.25973
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- Article
Trapping intermediates in metal transfer reactions of the CusCBAF export pump of Escherichia coli.
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- Communications Biology, 2018, v. 1, n. 1, p. N.PAG, doi. 10.1038/s42003-018-0181-9
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Detailed potential of mean force studies on host-guest systems from the SAMPL6 challenge.
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- Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 10, p. 1013, doi. 10.1007/s10822-018-0153-7
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- Article
Frontispiece: Quantum Crystallography: Current Developments and Future Perspectives.
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- Chemistry - A European Journal, 2018, v. 24, n. 43, p. 1, doi. 10.1002/chem.201884361
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Quantum Crystallography: Current Developments and Future Perspectives.
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- Chemistry - A European Journal, 2018, v. 24, n. 43, p. 10881, doi. 10.1002/chem.201705952
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- Article
Comment on 'a minimal implementation of the AMBER-GAUSSIAN interface for Ab Initio QM/MM-MD simulation'.
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- Journal of Computational Chemistry, 2012, v. 33, n. 19, p. 1643, doi. 10.1002/jcc.23003
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- Article
QM/MM refinement and analysis of protein bound retinoic acid.
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- Journal of Computational Chemistry, 2012, v. 33, n. 3, p. 301, doi. 10.1002/jcc.21978
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- Article
Electronic structure, chemical bonding, and oxidation numbers of first-row transition metals in [MePIm<sub>2</sub>] complexes and their cations.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 14, p. 3630, doi. 10.1002/qua.22769
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- Article
Accurate assessment of the strain energy in a protein-bound drug using QM/MM X-ray refinement and converged quantum chemistry.
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- Journal of Computational Chemistry, 2011, v. 32, n. 12, p. 2587, doi. 10.1002/jcc.21838
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- Article
The Energy Computation Paradox and ab initio Protein Folding.
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- PLoS ONE, 2011, v. 6, n. 4, p. 1, doi. 10.1371/journal.pone.0018868
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Erratum: An improved 6-31G* basis set for atoms Ga through Kr.
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- 2009
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- Erratum
An improved 6-31G basis set for atoms Ga through Kr.
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- International Journal of Quantum Chemistry, 2007, v. 107, n. 15, p. 3028, doi. 10.1002/qua.21457
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- Article
Critical assessment of quantum mechanics based energy restraints in protein crystal structure refinement.
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- Protein Science: A Publication of the Protein Society, 2006, v. 15, n. 12, p. 2773, doi. 10.1110/ps.062343206
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- Article
Quantum mechanical and molecular dynamics simulations of ureases and Zn β-lactamases.
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- Journal of Computational Chemistry, 2006, v. 27, n. 12, p. 1240, doi. 10.1002/jcc.20411
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- Article
The Amber biomolecular simulation programs.
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- Journal of Computational Chemistry, 2005, v. 26, n. 16, p. 1668, doi. 10.1002/jcc.20290
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- Article
QMQSAR: Utilization of a semiempirical probe potential in a field-based QSAR method.
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- Journal of Computational Chemistry, 2005, v. 26, n. 1, p. 23, doi. 10.1002/jcc.20142
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- Article
PM3-compatible zinc parameters optimized for metalloenzyme active sites.
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- Journal of Computational Chemistry, 2004, v. 25, n. 14, p. 1677, doi. 10.1002/jcc.20086
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- Article
Molecular dynamics simulations of the dinuclear zinc-β-lactamase from Bacteroides fragilis complexed with imipenem.
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- Journal of Computational Chemistry, 2002, v. 23, n. 16, p. 1587, doi. 10.1002/jcc.10157
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- Article
Computation of the physio-chemical properties and data mining of large molecular collections.
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- Journal of Computational Chemistry, 2002, v. 23, n. 1, p. 172, doi. 10.1002/jcc.1164
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- Article
High throughput docking for library design and library prioritization.
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- Proteins, 2001, v. 43, n. 2, p. 113, doi. 10.1002/1097-0134(20010501)43:2<113::AID-PROT1023>3.0.CO;2-T
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- Article
Linear scaling molecular orbital calculations of biological systems using the semiempirical divide and conquer method.
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- Journal of Computational Chemistry, 2000, v. 21, n. 16, p. 1494, doi. 10.1002/1096-987X(200012)21:16<1494::AID-JCC6>3.0.CO;2-4
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- Article
Charge transfer in biologically important molecules: comparison of high-level ab initio and semiempirical methods.
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- International Journal of Quantum Chemistry, 2000, v. 77, n. 1, p. 27, doi. 10.1002/(SICI)1097-461X(2000)77:1<27::AID-QUA5>3.0.CO;2-6
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- Article
A highly portable parallel implementation of AMBER4 using the message passing interface standard.
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- Journal of Computational Chemistry, 1995, v. 16, n. 11, p. 1420, doi. 10.1002/jcc.540161110
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- Article
An examination of a density functional/molecular mechanical coupled potential.
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- Journal of Computational Chemistry, 1995, v. 16, n. 1, p. 113, doi. 10.1002/jcc.540160110
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- Article
A force field for monosaccharides and (1 → 4) linked polysaccharides.
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- Journal of Computational Chemistry, 1994, v. 15, n. 9, p. 1019, doi. 10.1002/jcc.540150910
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- Article
Binding of cyanide, cyanate, and thiocyanate to human carbonic anhydrase II.
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- Proteins, 1993, v. 17, n. 2, p. 203, doi. 10.1002/prot.340170209
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- Article
Rapid approximation to molecular surface area via the use of Boolean logic and look-up tables.
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- Journal of Computational Chemistry, 1993, v. 14, n. 3, p. 349, doi. 10.1002/jcc.540140309
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- Article
Study of hydrogen bonding interactions relevant to biomolecular structure and function.
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- Journal of Computational Chemistry, 1992, v. 13, n. 9, p. 1151, doi. 10.1002/jcc.540130916
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- Article
Analysis of a large data base of electrostatic potential derived atomic charges.
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- Journal of Computational Chemistry, 1992, v. 13, n. 6, p. 749, doi. 10.1002/jcc.540130609
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- Article
Conformational preferences for hydroxyl groups in substituted tetrahydropyrans.
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- Journal of Computational Chemistry, 1992, v. 13, n. 6, p. 772, doi. 10.1002/jcc.540130611
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- Article
Atomic charges derived from semiempirical methods.
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- Journal of Computational Chemistry, 1990, v. 11, n. 4, p. 431, doi. 10.1002/jcc.540110404
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- Article
Thermal Expansion of Uranium Pyrophosphate and of Ceramic Bodies in the System UO<sub>2</sub>-UP<sub>2</sub>O<sub>7</sub>.
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- Journal of the American Ceramic Society, 1963, v. 46, n. 3, p. 137, doi. 10.1111/j.1151-2916.1963.tb11697.x
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- Article
Thermal-Expansion Anisotropy of Oxide Solid Solutions.
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- Journal of the American Ceramic Society, 1962, v. 45, n. 11, p. 531, doi. 10.1111/j.1151-2916.1962.tb11052.x
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- Article