Publications
24. Macklin, L.J.; Schwans, J.P. "Synthesis, biochemical evaluation, and molecular modeling of organophosphate-coumarin hybrids as potent and
selective butyrylcholinesterase inhibitors" Bioorg. Med. Chem. Lett. (2020) 30, Epub 2020 Apr 25.
23. Nguyen, S.N.; Flores, A.; Talamantes, D.; Dar, F.; Valdez, A.; Schwans, J.P.; Berlemont, R. "GeneHunt for rapid domain-specific annotation of
glycoside hydrolases" Sci. Rep. (2019) 10137.
22. Alvardo, W.; Bremer, P.L.; Choy, A.; Dinh, H.N.; Eung, A.; Gonzalez, J.; Ly, P.; Tran, T.; Nakayama, K.; Schwans, J.P.; Sorin, E.J. "Understanding
the enzyme-ligand complex: Insights from all-atom simulations of butyrylcholinesterase inhibition" J. Biomol. Struct. Dyn. (2019) 1-14.
21. Chang, T.C.; Park, J.H.; Colquhoun, A.N.; Khoury, C.B.; Seangmany, N.A.; Schwans, J.P. "Evaluating the catalytic importance of a conserved
Glu97 residue in triosephosphate isomerse" Biochem. Biophys. Res. Commun. (2018) 505, 492-497.
20. Pinney, M.M; Natarajan, A.; Yabukarski, F.; Sanchez, D.M.; Liu, F.; Liang, R.; Doukov, T.; Schwans, J.P.; Martinez, T.J.; Herschlag. "Structural
coupling troughout the active site hydrogen bond networks of ketosteroid isomerase and photoactive yellow protein" J. Am. Chem. Soc. (2018)
140, 9827-9843.
19. Corpuz, N.; Schwans, J.P. "Generation of a cysteine sulfinic acid analog for incorporation in peptides using solid phase peptide synthesis" Bioorg.
Med. Chem. Lett. (2017) 27, 2410-2414.
18. Nakayama, K.; Schwans, J.P.; Sorin, E.J.; Tran, T.; Gonzalez, J.; Arteaga, E.; McCoy, S.; Alvarado, W. "Synthesis, biochemical evaluation, and
molecular modeling studies or aryl and arylalkyl di-n-butyl phosphates, effective butyrylcholinesterase inhibitors" Bioorg. Med. Chem. (2017) 25,
3171-3181.
17. Gonzalez, J.; Ramirez, J.; Schwans J.P. "Evaluating Fmoc-amino acids as selective inhibitors of butyrylcholinesterase" Amino Acids (2016) 48,
2755-2763.
16. Natarajan, A.; Yabikarski F.; Lamba V.; Schwans, J.P.; Sunden, F.; Herschlag, D. Biophysics. Comment on "Extreme electric fields power catalysis
in the active site of ketosteroid isomerase" Science (2015) 349, 936.
15. Natarajan, A.; Schwans, J.P.; Herschlag, D. "Using unnatural amino acids to probe the energetics of oxyanion hole hydrogen bonds in the
ketosteroid isomerase active site" J. Am. Chem. Soc. (2014) 136, 7643-7654.
14. Schwans, J.P.; Hanoian, P.; Lengerich B.J.; Sunden, F.; Gonzalez, A.; Tsai, Y.; Hammes-Schiffer, S.; Herschlag, D. "Experimental and
computational mutagenesis to investigate the positioning of a general base within an enzyme active site" Biochemistry (2014) 53, 2541-2555.
13. Schwans, J.P.; Sunden, F.; Gonzalez, A.; Tsai, Y.; Herschlag, D. "Uncovering the determinants of a highly perturbed tyrosine pKa in the active
site of ketosteroid isomerase" Biochemistry (2013) 52, 7840-7855.
12. Schwans, J.P.; Sunden, F.; Lassila, J.K.; Gonzalez, A.; Tsai, Y.; Herschlag, D. "Use of anion-aromatic interactions to position the
general base in the ketosteroid isomerase active site" Proc. Natl. Acad. Sci. U.S.A. (2013) 110, 11308-113013.
11. Sigala, P.A.*; Fafarman, A.T.*; Schwans, J.P.*; Fried, S.D.; Fenn, T.D.; Caaveiro, J.M.; Pybus, B.; Ringe, D.; Petsko, G.A.; Boxer, S.G.;
Herschlag, D. "Quantitative dissection of hydrogen bond-mediated proton transfer in the ketosteroid isomerase active site"
Proc. Natl. Acad. Sci. U.S.A. (2013) 110, E2552-2561.
10. Ruben, E.A.*; Schwans, J.P.*; Sonnett, M.; Natarajan, A.; Gonzalez, A.; Tsai, Y.; Herschlag, D. "Ground state destabilization from a
positioned general base in the ketosteroid isomerase active site" Biochemistry (2013) 52, 1074-1081.
9. Fafarman, A.T.*; Sigala, P.A.*; Schwans, J.P.; Fenn, T.; Herschlag, D.; Boxer, S. “Quantitative, directional measurement of electric field
heterogeneity in the active site of ketosteroid isomerase” Proc. Natl. Acad. Sci. U.S.A. (2012) 109, E299-308.
8. Schwans, J.P.; Sunden, F.; Gonzalez, A.; Tsai, Y.; Herschlag, D. “Evaluating the catalytic contribution from the oxyanion hole in ketosteroid
isomerase” J. Am. Chem. Soc. (2011) 133, 20052-20055.
7. Forconi, M.*; Schwans, J.P.*; Porecha, R.; Sengupta, R.; Piccirilli, J.A.; Herschlag, D. “2’-Fluoro substituents can mimic native 2’-hydroxyls
within structured RNA” Chem. Biol. (2011) 18, 949-954.
6. Schwans, J.P.*; Kraut, D.A.*; Herschlag, D. “Determining the catalytic role of remote substrate binding interactions in ketosteroid isomerase”
Proc. Natl. Acad. Sci. U.S.A. (2009) 106, 14271-14275.
5. Das, R.; Kudaravalli, M.; Jonikas, M.; Laederach, A.; Fong, R.; Schwans, J.P.; Baker, D.; Piccirilli, J.A.; Altman, R.B.; Herschlag, D. “Structural
inference of native and partially folded RNA by high-throughput contact mapping” Proc. Natl. Acad. Sci. U.S.A. (2008) 105, 4144-4149.
4. Schwans, J.P.; Li, N.S.; Piccirilli, J.A. “A packing density metric for exploring the interior of folded RNA molecules” Angew. Chem. Intl. Ed.
(2004) 43, 3033-3037.
3. Gordon, P.M.; Fong, R.; Deb, S.K.; Li, N.S.; Schwans, J.P.; Ye, J.D.; Piccirilli, J.A. “New strategies for exploring RNA’s 2’-OH expose the
importance of solvent during group II intron catalysis” Chem. Biol. (2004) 11, 237-246.
2. Schwans, J.P.; Cortez, C.N.; Olvera, J.A.; Piccirilli, J.A. “2’-Mercaptonucleotide interference reveals regions of close packing within folded RNA
molecules” J. Am. Chem. Soc. (2003) 125, 10012-10018.
1. Hamm, M.L.; Schwans, J.P.; Piccirilli, J.A. “The hammerhead ribozyme catalyzes the deglycosylation of 2’-mercaptocytidine” J. Am. Chem.
Soc. (2000) 122, 4223-4224.
*Equal contribution
selective butyrylcholinesterase inhibitors" Bioorg. Med. Chem. Lett. (2020) 30, Epub 2020 Apr 25.
23. Nguyen, S.N.; Flores, A.; Talamantes, D.; Dar, F.; Valdez, A.; Schwans, J.P.; Berlemont, R. "GeneHunt for rapid domain-specific annotation of
glycoside hydrolases" Sci. Rep. (2019) 10137.
22. Alvardo, W.; Bremer, P.L.; Choy, A.; Dinh, H.N.; Eung, A.; Gonzalez, J.; Ly, P.; Tran, T.; Nakayama, K.; Schwans, J.P.; Sorin, E.J. "Understanding
the enzyme-ligand complex: Insights from all-atom simulations of butyrylcholinesterase inhibition" J. Biomol. Struct. Dyn. (2019) 1-14.
21. Chang, T.C.; Park, J.H.; Colquhoun, A.N.; Khoury, C.B.; Seangmany, N.A.; Schwans, J.P. "Evaluating the catalytic importance of a conserved
Glu97 residue in triosephosphate isomerse" Biochem. Biophys. Res. Commun. (2018) 505, 492-497.
20. Pinney, M.M; Natarajan, A.; Yabukarski, F.; Sanchez, D.M.; Liu, F.; Liang, R.; Doukov, T.; Schwans, J.P.; Martinez, T.J.; Herschlag. "Structural
coupling troughout the active site hydrogen bond networks of ketosteroid isomerase and photoactive yellow protein" J. Am. Chem. Soc. (2018)
140, 9827-9843.
19. Corpuz, N.; Schwans, J.P. "Generation of a cysteine sulfinic acid analog for incorporation in peptides using solid phase peptide synthesis" Bioorg.
Med. Chem. Lett. (2017) 27, 2410-2414.
18. Nakayama, K.; Schwans, J.P.; Sorin, E.J.; Tran, T.; Gonzalez, J.; Arteaga, E.; McCoy, S.; Alvarado, W. "Synthesis, biochemical evaluation, and
molecular modeling studies or aryl and arylalkyl di-n-butyl phosphates, effective butyrylcholinesterase inhibitors" Bioorg. Med. Chem. (2017) 25,
3171-3181.
17. Gonzalez, J.; Ramirez, J.; Schwans J.P. "Evaluating Fmoc-amino acids as selective inhibitors of butyrylcholinesterase" Amino Acids (2016) 48,
2755-2763.
16. Natarajan, A.; Yabikarski F.; Lamba V.; Schwans, J.P.; Sunden, F.; Herschlag, D. Biophysics. Comment on "Extreme electric fields power catalysis
in the active site of ketosteroid isomerase" Science (2015) 349, 936.
15. Natarajan, A.; Schwans, J.P.; Herschlag, D. "Using unnatural amino acids to probe the energetics of oxyanion hole hydrogen bonds in the
ketosteroid isomerase active site" J. Am. Chem. Soc. (2014) 136, 7643-7654.
14. Schwans, J.P.; Hanoian, P.; Lengerich B.J.; Sunden, F.; Gonzalez, A.; Tsai, Y.; Hammes-Schiffer, S.; Herschlag, D. "Experimental and
computational mutagenesis to investigate the positioning of a general base within an enzyme active site" Biochemistry (2014) 53, 2541-2555.
13. Schwans, J.P.; Sunden, F.; Gonzalez, A.; Tsai, Y.; Herschlag, D. "Uncovering the determinants of a highly perturbed tyrosine pKa in the active
site of ketosteroid isomerase" Biochemistry (2013) 52, 7840-7855.
12. Schwans, J.P.; Sunden, F.; Lassila, J.K.; Gonzalez, A.; Tsai, Y.; Herschlag, D. "Use of anion-aromatic interactions to position the
general base in the ketosteroid isomerase active site" Proc. Natl. Acad. Sci. U.S.A. (2013) 110, 11308-113013.
11. Sigala, P.A.*; Fafarman, A.T.*; Schwans, J.P.*; Fried, S.D.; Fenn, T.D.; Caaveiro, J.M.; Pybus, B.; Ringe, D.; Petsko, G.A.; Boxer, S.G.;
Herschlag, D. "Quantitative dissection of hydrogen bond-mediated proton transfer in the ketosteroid isomerase active site"
Proc. Natl. Acad. Sci. U.S.A. (2013) 110, E2552-2561.
10. Ruben, E.A.*; Schwans, J.P.*; Sonnett, M.; Natarajan, A.; Gonzalez, A.; Tsai, Y.; Herschlag, D. "Ground state destabilization from a
positioned general base in the ketosteroid isomerase active site" Biochemistry (2013) 52, 1074-1081.
9. Fafarman, A.T.*; Sigala, P.A.*; Schwans, J.P.; Fenn, T.; Herschlag, D.; Boxer, S. “Quantitative, directional measurement of electric field
heterogeneity in the active site of ketosteroid isomerase” Proc. Natl. Acad. Sci. U.S.A. (2012) 109, E299-308.
8. Schwans, J.P.; Sunden, F.; Gonzalez, A.; Tsai, Y.; Herschlag, D. “Evaluating the catalytic contribution from the oxyanion hole in ketosteroid
isomerase” J. Am. Chem. Soc. (2011) 133, 20052-20055.
7. Forconi, M.*; Schwans, J.P.*; Porecha, R.; Sengupta, R.; Piccirilli, J.A.; Herschlag, D. “2’-Fluoro substituents can mimic native 2’-hydroxyls
within structured RNA” Chem. Biol. (2011) 18, 949-954.
6. Schwans, J.P.*; Kraut, D.A.*; Herschlag, D. “Determining the catalytic role of remote substrate binding interactions in ketosteroid isomerase”
Proc. Natl. Acad. Sci. U.S.A. (2009) 106, 14271-14275.
5. Das, R.; Kudaravalli, M.; Jonikas, M.; Laederach, A.; Fong, R.; Schwans, J.P.; Baker, D.; Piccirilli, J.A.; Altman, R.B.; Herschlag, D. “Structural
inference of native and partially folded RNA by high-throughput contact mapping” Proc. Natl. Acad. Sci. U.S.A. (2008) 105, 4144-4149.
4. Schwans, J.P.; Li, N.S.; Piccirilli, J.A. “A packing density metric for exploring the interior of folded RNA molecules” Angew. Chem. Intl. Ed.
(2004) 43, 3033-3037.
3. Gordon, P.M.; Fong, R.; Deb, S.K.; Li, N.S.; Schwans, J.P.; Ye, J.D.; Piccirilli, J.A. “New strategies for exploring RNA’s 2’-OH expose the
importance of solvent during group II intron catalysis” Chem. Biol. (2004) 11, 237-246.
2. Schwans, J.P.; Cortez, C.N.; Olvera, J.A.; Piccirilli, J.A. “2’-Mercaptonucleotide interference reveals regions of close packing within folded RNA
molecules” J. Am. Chem. Soc. (2003) 125, 10012-10018.
1. Hamm, M.L.; Schwans, J.P.; Piccirilli, J.A. “The hammerhead ribozyme catalyzes the deglycosylation of 2’-mercaptocytidine” J. Am. Chem.
Soc. (2000) 122, 4223-4224.
*Equal contribution