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Benchmark calculations on models of the phosphoryl transfer reaction catalyzed by protein kinase A.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 124, n. 3/4, p. 197, doi. 10.1007/s00214-009-0600-6
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- Article
Generalized hybrid orbital for the treatment of boundary atoms in combined quantum mechanical and molecular mechanical calculations using the semiempirical parameterized model 3 method.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 280, doi. 10.1007/s00214-003-0512-9
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- Article
A QM/MM study of the associative mechanism for the phosphorylation reaction catalyzed by protein kinase A and its D166A mutant.
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- Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 11, p. 1077, doi. 10.1007/s10822-014-9786-3
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- Article
Comparative study of the prereactive protein kinase A Michaelis complex with Kemptide substrate.
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- Journal of Computer-Aided Molecular Design, 2007, v. 21, n. 10/11, p. 603, doi. 10.1007/s10822-007-9143-x
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- Article
Hydride transfer catalyzed by xylose isomerase: Mechanism and quantum effects.
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- Journal of Computational Chemistry, 2003, v. 24, n. 2, p. 177, doi. 10.1002/jcc.10154
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- Article
Sensitivity of molecular dynamics simulations to the choice of the X-ray structure used to model an enzymatic reaction.
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- Protein Science: A Publication of the Protein Society, 2004, v. 13, n. 9, p. 2341, doi. 10.1110/ps.03504104
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- Article
Ensemble‐averaged variational transition state theory with optimized multidimensional tunneling for enzyme kinetics and other condensed‐phase reactions.
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- International Journal of Quantum Chemistry, 2004, v. 100, n. 6, p. 1136, doi. 10.1002/qua.20205
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- Article
Molecular dynamics simulations can reproduce the subtle differences in NADP and NHDP binding to isocitrate dehydrogenase.
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- International Journal of Quantum Chemistry, 1999, v. 75, n. 3, p. 231, doi. 10.1002/(SICI)1097-461X(1999)75:3<231::AID-QUA13>3.0.CO;2-A
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- Article