ELECTROSTATICS PUBLICATIONS
361. “Critical Evaluation of Polarizable and Nonpolarizable Force Fields for Proteins using Experimentally-Derived Nitrile Electric Fields", Jacob M. Kirsh, , Jared Bryce Weaver, Steven G. Boxer, and Jacek Kozuch, Journal of the American Chemical Society, 146, 6983-6991 (2024). [pdf]
356. “Enhanced active-site electric field accelerates enzyme catalysis”, Chu Zheng, Zhe Ji, Irimpan I. Mathews, and Steven G. Boxer, Nature Chemistry, 15, 1715-1721 (2023). [Link to ACS catalysis] [Stanford highlight] [pdf]
352. “β-Lactamases evolve against antibiotics by acquiring large active-site electric fields”, Zhe Ji and Steven G. Boxer, Journal of the American Chemical Society, 144, 22289-22294 (2022). [pdf] [Derek Lowe Science Commentary]
351. "Protein electric fields enable faster and longer-lasting covalent inhibition of β-lactamases” Zhe Ji, Jacek Kozuch, Irimpan I. Mathews, Christian S. Diercks, Yasmin Shamsudin, Mirjam A. Schulz and Steven G. Boxer, Journal of the American Chemical Society, 144, 20947-20954 (2022). [pdf] [Derek Lowe Science Commentary]
350. "Solvent Organization and Electrostatics Tuned by Solute Electronic Structure: Amide vs. Non-Amide Carbonyls", Steven D.E. Fried, Chu Zheng, Yuezhi Mao, Thomas E. Markland, Steven G. Boxer, Journal of Physical Chemistry B, 126, 5876-5886 (2022). [pdf]
348. “Nitrile IR intensities characterize electric fields and hydrogen bonding in protic, aprotic and protein environments”, Jared Bryce Weaver, Jacek Kozuch, Jacob M. Kirsh, and Steven G. Boxer, Journal of the American Chemical Society, 144, 7562-7567 (2022). [pdf]
347. “Energetic basis and design of enzyme function demonstrated using GFP, an excited-state enzyme”, Chi-Yun Lin, Matthew G. Romei, Irimpan I. Mathews, Steven G. Boxer, Journal of the American Chemical Society, 144, 3968-3978 (2022). [pdf]
346. “A two-directional vibrational probe reveals different electric field orientations in solution and an enzyme active site”, Chu Zheng, Yuezhi Mao, Jacek Kozuch, Austin Atsango, Zhe Ji, Thomas E. Markland, and Steven G. Boxer, Nature Chemistry, 14, 891-897 (2022). [pdf] [Derek Lowe Science Commentary] [Nature Chemistry News & Views] [news]
344. “The Interplay of Electrostatics and Chemical Positioning in the Evolution of Antibiotic Resistance in TEM β-Lactamases,” Samuel H. Schneider, Jacek Kozuch, Steven G. Boxer, ACS Central Science, 7, 1996-2008 (2021). [pdf]
340. “Testing the Limitations of MD-based Local Electric Fields Using the Vibrational Stark Effect in Solution: Penicillin G as a Test Case”, Jacek Kozuch, Samuel H. Schneider, Chu Zheng, Zhe Ji, Richard T. Bradshaw and Steven G. Boxer, Journal of Physical Chemistry, B, 125, 4415-4427 (2021) [pdf]
335. “Preorganized Electric Field Leads to Minimal Geometrical Reorientation in the Catalytic Reaction of Ketosteroid Isomerase”, Yufan Wu, Stephen D. Fried and Steven G. Boxer, Journal of the American Chemical Society, 142, 9993-9998 (2020). [pdf]
332. “Biosynthetic Incorporation of Site-Specific Isotopes in β-Lactam Antibiotics Enables Biophysical Studies”, Jacek A. Kozuch, Samuel H. Schneider, Steven G. Boxer, ACS Chemical Biology, 15, 1148-1153 (2020). [pdf]
331. “Electrostatic control of photoisomerization pathways in proteins”, Matthew G. Romei, Chi-Yun Lin, Irimpan I. Mathews, Steven G. Boxer, Science, 367, 76–79 (2020) [pdf] [Electrostatics affect the glow]
329. "Unified Model for Photophysical and Electro-Optical Properties of Green Fluorescent Proteins", Chi-Yun Lin, Matthew G. Romei, Luke M. Oltrogge, Irimpan I. Mathews, and Steven G. Boxer, Journal of the American Chemical Society, 141, 15250-15265 (2019) [pdf]
327. "Perturbation of Short Hydrogen Bonds in Photoactive Yellow Protein via Noncanonical Amino Acid Incorporation", Benjamin Thomson, Johan Both, Yufan Wu, Robert M. Parrish, Todd J. Martínez, and Steven G. Boxer, J. Phys. Chem. B, 123, 4844-4849 (2019). [pdf] [additional information]
322. "Electric Fields and Enzyme Catalysis", Steven G. Boxer, Stephen D. Fried, Samuel H. Schneider and Yufan Wu, Catalysis in Chemistry and Biology, 24th Solvay Conference on Chemistry, Proceedings of the 24th International Solvay Conference on Chemistry, World Scientific Publishing Co. 2017, 274-279. [pdf]
318. "Comment on “Transient Conformational Changes of Sensory 2 Rhodopsin II Investigated by Vibrational Stark Effect Probes”", Steven G. Boxer, J. Phys. Chem. B, 121, 7395-7396 (2017). [pdf]
316. "Electric Fields and Enzyme Catalysis", Stephen D. Fried and Steven G. Boxer, Annual Reviews of Biochemistry,86, 387-415 (2017). [pdf]
315. "Solvent-Independent Anharmonicity for Carbonyl Oscillators", Samuel H. Schneider, Huong T. Kratochvil, Martin T. Zanni, and Steven G. Boxer, J. Phys. Chem. B, 121, 2331−2338 (2017). [pdf]
311. "Vibrational Stark Effects of Carbonyl Probes Applied to Re-interpret IR and Raman Data for Enzyme Inhibitors in Terms of Electric Fields at the Active Site", Samuel Hayes Schneider, and Steven G. Boxer, J. Phys. Chem. B, 120, 9672-9684 (2016). [pdf]
310. "A Critical Test of the Electrostatic Contribution to Catalysis with Non-canonical Amino Acids in Ketosteroid Isomerase", Yufan Wu, and Steven G. Boxer, J. Am. Chem. Soc., 138, 11890-11895 (2016). [pdf]
307. "Dissecting Proton Delocalization in an Enzyme’s Hydrogen Bond Network with Unnatural Amino Acids", Yufan Wu, Stephen D. Fried, and Steven G. Boxer, Biochemistry, 54, 7110-7119 (2015). [pdf]
305. “Measuring Electric Fields and Noncovalent Interactions Using the Vibrational Stark Effect”, Stephen D. Fried and Steven G. Boxer, Acc. Chem. Res., 48, 998-1006 (2015). [pdf]
304. “Quantum delocalization of protons in the hydrogen-bond network of an enzyme active site”, Lu Wang, Stephen D. Fried, Steven G. Boxer, and Thomas E. Markland, Proceedings of the National Academy of Sciences, 111, 18454-18459 (2014). [pdf]
303. “Extreme Electric Fields Power Catalysis in the Active Site of Ketosteroid Isomerase”, Stephen D. Fried, Sayan Bagchi, Steven G. Boxer, Science, 346, 1510-1514 (2014). [pdf] [Perspective]
299. “A conserved water-mediated hydrogen bond network defines bosutinib’s kinase selectivity”, Nicholas M Levinson & Steven G. Boxer, Nat. Chem. Biol., 10, 127-132 (2014). [pdf]
298. “Calculations of the Electric Fields in Liquid Solutions”, Stephen D. Fried, Lee-Ping Wang, Steven G. Boxer, Pengyu Ren, and Vijay S. Pande, J. Phys. Chem. B, 117, 16236-16248 (2013). [pdf]
295. “Measuring Electrostatic Fields in Both Hydrogen Bonding and non-Hydrogen Bonding Environments using Carbonyl Vibrational Probes,” Stephen D. Fried, Sayan Bagchi, Steven G. Boxer, Journal of the American Chemical Society, 135, 11181-11192 (2013). [pdf]
294. “A Thermodynamic Framework For Identifying Free Energy Inventories of Enzyme Catalytic Cycles”, Stephen D. Fried, Steven G. Boxer, Proceedings of the National Academy of Sciences, 110, 12271-12276 (2013). [pdf]
293. “Quantitative Dissection of Hydrogen Bond-Mediated Proton Transfer in the Ketosteroid Isomerase Active Site”, Paul A. Sigala, Aaron T. Fafarman, Jason P. Schwans, Stephen D. Fried, Timothy D. Fenn, Jose M. M. Caaveiro, Brandon Pybus, Dagmar Ringe, Gregory A. Petsko, Steven G. Boxer, and Daniel Herschlag, Proceedings of the National Academy of Sciences, 110, E2552-E2561 (2013). [pdf]
289. "Experimental quantification of electrostatics in X-H⋅⋅⋅π hydrogen bonds", Miguel Saggu, Nicholas M. Levinson, and Steven G. Boxer, J. Am. Chem. Soc., 134, 18986-18997 (2012). [pdf]
288. "Site-Specific Measurement of Water Dynamics in the Substrate Pocket of Ketosteroid Isomerase Using Time-Resolved Vibrational Spectroscopy", Santosh Kumar Jha, Minbiao Ji, Kelly J. Gaffney, and Steven G. Boxer, J. Phys. Chem. B, 116, 11414-11421 (2012). [pdf]
286. "A Solvatochromic Model Calibrates Nitriles' Vibrational Frequencies to Electrostatic Fields", Sayan Bagchi, Stephen D. Fried, and Steven G. Boxer, J. Am. Chem. Soc., 134, 10373-10376 (2012). [pdf]
285. "Structural and Spectroscopic Analysis of the Kinase Inhibitor Bosutinib and an Isomer of Bosutinib Binding to the Abl Tyrosine Kinase Domain", Nicholas M. Levinson, and Steven G. Boxer, PLoS ONE 7, e29828 (2012). [pdf][C&ENews story][Pfizer response]
285. "Structural and Spectroscopic Analysis of the Kinase Inhibitor Bosutinib and an Isomer of Bosutinib Binding to the Abl Tyrosine Kinase Domain", Nicholas M. Levinson, and Steven G. Boxer, PLoS ONE 7, e29828 (2012). [pdf][C&ENews story][Pfizer response]
284. "Solvent-Induced Infrared Frequency Shifts in Aromatic Nitriles are Quantitatively Described by the Vibrational Stark Effect", Nicholas M. Levinson, Stephen D. Fried, and Steven G. Boxer, J. Phys. Chem. B, 116, 10470-10476 (2012). [pdf]
283. "Ribonuclease S Dynamics Measured Using a Nitrile Label with 2D IR Vibrational Echo Spectroscopy", Sayan Bagchi, Steven G. Boxer, and Michael D. Fayer, J. Phys. Chem. B, 116, 4034-4042 (2012). [pdf]
282. "Quantitative, Directional Measurement of Electric Field Heterogeneity Within an Enzyme Active Site", Aaron T. Fafarman, Paul A. Sigala, Jason P. Schwans, Timothy D. Fenn, Daniel Herschlag, and Steven G. Boxer, PNAS, 109, 1824-1825 summary), E299-E308 (full paper) (2012). [pdf]
281. "Evaluation of the Energetics of the Concerted Acid-Base Mechanism in Enzymatic Catalysis: The Case of Ketosteroid Isomerase", Stephen David Fried and Steven G. Boxer, J. Phys. Chem. B, 116, 690-697 (2012). [pdf][Supplement]
278. "Direct Measurements of Electric Fields in Weak OH••π Hydrogen Bonds", Miguel Saggu, Nicholas M. Levinson, and Steven G. Boxer, J. Am. Chem. Soc., 133, 17414-17419(2011). [pdf] [Supplement]
277. "Direct Measurement of the Protein Response to An Electrostatic Perturbation That Mimics the Catalytic Cycle in Ketosteroid Isomerase", Santosh Kumar Jha, Minbiao Ji, Kelly J. Gaffney, and Steven G. Boxer, PNAS , 108, 40, 16612-16617 (2011). [pdf] [Supplement]
276. "Electrostatic Fields Near the Active Site of Human Aldose Reductase: 2. New Inhibitors and Complications Caused by Hydrogen Bonds", Lin Xu, Aina E. Cohen, and Steven G. Boxer, Biochemistry , 50, 8311-8322, (2011). [pdf][Supplement]
275. "Phosphate Vibrations Probe Local Electric Fields and Hydration in Biomolecules", Nicholas M. Levinson, Erin E. Bolte, Carrie S. Miller, Steven A. Corcelli, and Steven G. Boxer, J. Am. Chem. Soc., 133, 13236-13239 (2011). [pdf]
272. "Nitrile Bonds as Infrared Probes of Electrostatics in Ribonuclease S", Aaron T. Fafarman and Steven G. Boxer, J. Phys. Chem. B, 114, 13536-13544 (2010). [pdf] [Supplement]
271. "Decomposition of Vibrational Shifts of Nitriles into Electrostatic and Hydrogen-Bonding Effects", Aaron T. Fafarman, Paul A Sigala, Daniel Herschlag, and Steven G. Boxer, J. Am. Chem. Soc.,132, 12811-12813 (2010). [pdf][Supplement]
270. "Solvation Response Along the Reaction Coordinate in the Active Site of Ketosteroid Isomerase", William Childs and Steven G. Boxer, J. Am. Chem. Soc., 132, 6474-6480 (2010). [pdf]
268. "Proton Affinity of the Oxyanion Hole in the Active Site of Ketosteroid Isomerase", William Childs and Steven G. Boxer, Biochemistry, 49, 2725-2731 (2010). [pdf]
262."Stark Realities", Steven G. Boxer, J. Phys. Chem. B, 113, 2972-2983 (2009). [pdf]
256. "Electrostatic Fields Near the Active Site of Human Aldose Reductase: 1. New Inhibitors and Vibrational Stark Effect Measurements", Lauren J. Webb and Steven G. Boxer, Biochemistry, 47, 1588-1598 (2008). [pdf]
247. "Do Ligand Binding and Solvent Exclusion Alter the Electrostatic Character within the Oxyanion Hole of an Enzymatic Active Site", Paul Sigala, Aaron T. Fafarman, Patrick E. Bogard, Steven G. Boxer, and Daniel Herschlag, JACS, 129, 12104-12105 (2007). [pdf] [Supplement]
246. "Measurement of Solvation Responses at Multiple Sites in a Globular Protein", Paul Abbyad, Xinghua Shi, William Childs, Tim B. McAnaney, Bruce E. Cohen, and Steven G. Boxer, J. Phys. Chem. B, 111, 8269-8276 (2007). [pdf] [Supplement]
243. "Site-Specific Conversion of Cysteine Thiols into Thiocyanate Creates an IR Probe for Electric Fields in Proteins", Aaron T. Fafarman, Lauren J. Webb, Jessica I. Chuang, and Steven G. Boxer, J. Am. Chem. Soc., 128, 13356-13357 (2006). [pdf] [Supplement]
239. "Electric Fields at the Active Site of an Enzyme: Direct Comparison of Experiment with Theory ", Ian T. Suydam, Christopher D. Snow, Vijay S. Pande, and Steven G. Boxer, Science, 313, 200-204 (2006). [pdf]
219."Vibrational Stark Effects Calibrate the Sensitivity of Vibrational Probes for Electric Fields in Proteins", Ian T. Suydam and Steven G. Boxer, Biochemistry, 42, 12050-12055, (2003). [pdf]
208. "Probing Protein Electrostatics with a Synthetic Fluorescent Amino Acid", Bruce E. Cohen, Tim B. McAnaney, Eun Sun Park, Yuh Nung Jan, Steven G. Boxer, Lily Yeh Jan, Science, 296, 1700-1703 (2002). [pdf]
207. "Origins of the Sensitivity of Molecular Vibrations to Electric Fields: Carbonyl and Nitrosyl Stretches in ModelCompounds and Proteins", Eun Sun Park and Steven G. Boxer, J. Phys. Chem. B, 106, 5800-5806 (2002). [pdf]
186. "Vibrational Stark Spectroscopy of NO Bound to Heme: Effects of Protein Electrostatic Fields on the NO Stretch Frequency", Eun Sun Park, Melissa R. Thomas, and Steven G. Boxer, Journal of the American Chemical Society, 122, 12297-12303 (2000). [pdf]
185. "Lateral Reorganization of Fluid Lipid Membranes in Response to the Electric Field Produced by a Buried Charge", Jay T. Groves, Steven G. Boxer, and Harden M. McConnell, J. Phys Chem. B, 104, 11409-11415 (2000). [pdf]
176. "Vibrational Stark Spectroscopy in Proteins: A Probe and Calibration for Electrostatic Fields", Eunice Park, Steven Andrews and Steven G. Boxer, Journal of Physical Chemistry, 103, 9813-9817 (1999). [pdf]
126. "A Test of the Role of Electrostatic Interactions in Determining the CO Stretch Frequency in Carbonmonoxymyoglobin", Sean M. Decatur and Steven G. Boxer, Biochimica Biophysica Research Communications, 212, 159-164 (1995). [pdf]
113. "Dielectric Asymmetry in the Photosynthetic Reaction Center", Martin A. Steffen, Kaiqin Lao, and Steven G. Boxer, Science, 264, 810-816 (1994). [pdf]
92. "Dielectric Relaxation in a Protein Matrix", Daniel Pierce and Steven G. Boxer, Journal of Physical Chemistry, 96, 5560-5566 (1992). [pdf]
84. "Stark Effect Spectroscopy of Bacteriochlorophyll in Light-harvesting Complexes from Photosynthetic Bacteria", David S. Gottfried, Jonathan Stocker, and Steven G. Boxer, Biochimica et Biophysica Acta, 1059, 63-75 (1991). [pdf]
80. "Large Protein-Induced Dipoles for a Symmetric Carotenoid in a Photosynthetic Antenna Complex", David S. Gottfried, Martin A. Steffen, and Steven G. Boxer, Science, 251, 662-665 (1991). [pdf]
62. "Electrostatic Interactions in Wild Type and Mutant Recombinant Human Myoglobins", Raghavan Varadarajan, David G. Lambright and Steven G. Boxer, Biochemistry, 28, 3771-3781 (1989). [pdf]
57. "Effects of Buried Ionizable Amino Acids on the Reduction Potential of Recombinant Myoglobin", Raghavan Varadarajan, Thomas E. Zewart, Harry B. Gray, and Steven G. Boxer, Science, 243, 69-73 (1989). [pdf]