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1

Modelling of insulin receptor tyrosine kinase in its active form: A case study for validation of theoretical methods

100%

Ginalski K., Wojciechowski M., Lesyng B.

Acta Biochimica Polonica

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1999

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vol. 46

|

issue 3

601-607

2

A simple model for predicting the free energy of binding between anthracycline antibiotics and DNA.

88%

Rudnicki W. R., Kurzepa M., Szczepanik T., Priebe W., Lesyng B.

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2000

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vol. 47

|

issue 1

1-9

EN

A theoretical model for predicting the free energy of binding between anthracycline antibiotics and DNA was developed using the electron density functional (DFT) and molecular mechanics (MM) methods. Partial DFT-ESP charges were used in calculating the MM binding energies for complexes formed between anthracycline antibiotics and oligodeoxynucleotides. These energies were then compared with experimental binding free energies. The good correlation between the experimental and theoretical energies allowed us to propose a model for predicting the binding free energy for derivatives of anthracycline antibiotics and for quickly screening new anthracycline derivatives.

3

Modelling of active forms of protein kinases: p38 - a case study

88%

Ginalski K., Lesyng B., Sowadski J., Wojciechowski M.

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4

Binding of SPXK- and APXK- peptide motifs to AT-rich DNA. Experimental and theoretical studies

76%

Brzeski J., Grycuk T., Lipkowski A. W., Rudnicki W., Lesyng B., Jerzmanowski A.

Acta Biochimica Polonica

|

1998

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vol. 45

|

issue 1

221-231

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Modelling of insulin receptor tyrosine kinase in its active form: A case study for validation of theoretical methods

A simple model for predicting the free energy of binding between anthracycline antibiotics and DNA.

Modelling of active forms of protein kinases: p38 - a case study

Binding of SPXK- and APXK- peptide motifs to AT-rich DNA. Experimental and theoretical studies