Sokalski WA - Search Results

1

Low cost prediction of relative stabilities of hydrogen bonded complexes from atomic multipole moments for overly short intermolecular distances.

Beker W, Langner KM, Dyguda-Kazimierowicz E, Feliks M, Sokalski WA. Beker W, et al. Among authors: sokalski wa. J Comput Chem. 2013 Aug 5;34(21):1797-9. doi: 10.1002/jcc.23326. Epub 2013 May 21. J Comput Chem. 2013. PMID: 23696072

2

Physical Nature of Fatty Acid Amide Hydrolase Interactions with Its Inhibitors: Testing a Simple Nonempirical Scoring Model.

Giedroyć-Piasecka W, Dyguda-Kazimierowicz E, Beker W, Mor M, Lodola A, Sokalski WA. Giedroyć-Piasecka W, et al. Among authors: sokalski wa. J Phys Chem B. 2014 Dec 26;118(51):14727-36. doi: 10.1021/jp5059287. Epub 2014 Dec 10. J Phys Chem B. 2014. PMID: 25420234

3

Physical nature of ethidium and proflavine interactions with nucleic acid bases in the intercalation plane.

Langner KM, Kedzierski P, Sokalski WA, Leszczynski J. Langner KM, et al. Among authors: sokalski wa. J Phys Chem B. 2006 May 18;110(19):9720-7. doi: 10.1021/jp056836b. J Phys Chem B. 2006. PMID: 16686524

4

The molecular basis of urokinase inhibition: from the nonempirical analysis of intermolecular interactions to the prediction of binding affinity.

Grzywa R, Dyguda-Kazimierowicz E, Sieńczyk M, Feliks M, Sokalski WA, Oleksyszyn J. Grzywa R, et al. Among authors: sokalski wa. J Mol Model. 2007 Jul;13(6-7):677-83. doi: 10.1007/s00894-007-0193-8. Epub 2007 Mar 20. J Mol Model. 2007. PMID: 17587094

5

Intriguing relations of interaction energy components in stacked nucleic acids.

Langner KM, Sokalski WA, Leszczynski J. Langner KM, et al. Among authors: sokalski wa. J Chem Phys. 2007 Sep 21;127(11):111102. doi: 10.1063/1.2786983. J Chem Phys. 2007. PMID: 17887817

6

Gas-phase mechanisms of degradation of hazardous organophosphorus compounds: do they follow a common pattern of alkaline hydrolysis reaction as in phosphotriesterase?

Dyguda-Kazimierowicz E, Sokalski WA, Leszczynski J. Dyguda-Kazimierowicz E, et al. Among authors: sokalski wa. J Phys Chem B. 2008 Aug 14;112(32):9982-91. doi: 10.1021/jp800386f. Epub 2008 Jul 17. J Phys Chem B. 2008. PMID: 18630959

7

Physical nature of intermolecular interactions within cAMP-dependent protein kinase active site: differential transition state stabilization in phosphoryl transfer reaction.

Szarek P, Dyguda-Kazimierowicz E, Tachibana A, Sokalski WA. Szarek P, et al. Among authors: sokalski wa. J Phys Chem B. 2008 Sep 18;112(37):11819-26. doi: 10.1021/jp8040633. Epub 2008 Aug 23. J Phys Chem B. 2008. PMID: 18720966

8

Nonempirical energetic analysis of reactivity and covalent inhibition of fatty acid amide hydrolase.

Chudyk EI, Dyguda-Kazimierowicz E, Langner KM, Sokalski WA, Lodola A, Mor M, Sirirak J, Mulholland AJ. Chudyk EI, et al. Among authors: sokalski wa. J Phys Chem B. 2013 Jun 6;117(22):6656-66. doi: 10.1021/jp401834v. Epub 2013 May 28. J Phys Chem B. 2013. PMID: 23654226

9

Alkaline hydrolysis of organophosphorus pesticides: the dependence of the reaction mechanism on the incoming group conformation.

Dyguda-Kazimierowicz E, Roszak S, Sokalski WA. Dyguda-Kazimierowicz E, et al. Among authors: sokalski wa. J Phys Chem B. 2014 Jul 3;118(26):7277-89. doi: 10.1021/jp503382j. Epub 2014 Jun 20. J Phys Chem B. 2014. PMID: 24912103

10

Rapid Estimation of Catalytic Efficiency by Cumulative Atomic Multipole Moments: Application to Ketosteroid Isomerase Mutants.

Beker W, van der Kamp MW, Mulholland AJ, Sokalski WA. Beker W, et al. Among authors: sokalski wa. J Chem Theory Comput. 2017 Feb 14;13(2):945-955. doi: 10.1021/acs.jctc.6b01131. Epub 2017 Feb 2. J Chem Theory Comput. 2017. PMID: 28103023

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