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Short hydrogen bonds in proteins
S. Zhou and L. Wang
Comprehensive Computational Chemistry (First Edition), Volume 4, Pages 735-754 (2024) -
Chemical Features and Machine Learning Assisted Predictions of Protein-Ligand Short Hydrogen Bonds
S. Zhou,‡ Y. Liu,‡ S. Wang and L. Wang (‡ These authors contributed equally to this paper)
Sci. Rep., 13, 13741 (2023) -
Modeling the infrared spectroscopy of oligonucleotides with 13C isotope labels
W. Meng, H. Peng, Y. Liu, A. Stelling and L. Wang
J. Phys. Chem. B, 127, 2351 (2023)
Also part of the The Journal of Physical Chemistry Early-Career and Emerging Researchers in Physical Chemistry Volume 2 virtual special issue -
Computational characterization of adsorptive desulfurization using metal-organic frameworks
Y. Wu and L. Wang
J. Phys. Chem. C, 126, 18822 (2022) -
Atomically precise binding conformations of adenine and its variants on gold using single molecule conductance signatures
X. Pan, C. Qian, L. Wang and M. Kamenetska
J. Chem. Phys., 157, 234201 (2022) -
Concentration and surface chemistry dependent analyte orientation on nanoparticle surfaces
K. M. R. Scher, Z. Wang, A. Nair, Y. Wu, M. Bartoli, M. Rovere, A. Tagliaferro, S. Rangan, L. Wang and L. Fabris
J. Phys. Chem. C, 126, 16499 (2022) -
Synthesis of [60]- and [70]fullerene-fused tetrahydroquinoxaline derivatives by oxidative [4 + 2] cycloaddition with Unusual Reactivity and regioselectivity
Y. Sun, C. Qian, T. J. Emge, Y. Li, W. M. Kopcha, L. Wang and J. Zhang
Org. Lett., 24, 6417 (2022) -
Quantum mechanical effects in acid–base chemistry
X. Zhang, S. Zhou, F. M. Leonik, L. Wang and D. Kuroda
Chem. Sci., 13, 6998 (2022) -
Effective prediction of short hydrogen bonds in proteins via machine learning method
S. Zhou,‡ Y. Liu,‡ S. Wang and L. Wang (‡ These authors contributed equally to this paper)
Sci. Rep., 12, 469 (2022) -
Y. Xue, J. Wang, W. Hu, J. Zheng, Y. Li, X. Pan, Y. Mo, Y. Shao, L. Wang and Y. Mei
J. Phys. Chem. A, 125, 10677 (2021) -
Rapid SERS quantification of trace fentanyl laced in recreational drugs with a portable Raman module
H. Wang, Z. Xue, Y. Wu, J. Gilmore, L. Wang and L. Fabris
Anal. Chem., 93, 9373 (2021) -
Quantum effects and 1H NMR chemical shifts of a bifurcated short hydrogen bond
S. Zhou and L. Wang
J. Chem. Phys., 153, 114301 (2020)
In the JCP Emerging Investigators Special Collection -
Vibrational spectroscopic map, vibrational spectroscopy, and intermolecular interaction
C. R. Baiz, B. Blasiak, J. Bredenbeck, M. Cho*, J.-H. Choi, S. A. Corcelli, A. G. Dijkstra, C.-J. Feng, S. Garrett-Roe, N.-H. Ge, M. W. D. Hanson-Heine, J. D. Hirst, T. L. C. Jansen, K. Kwac, K. J. Kubarych, C. H. Londergan, H. Maekawa, M. Reppert, S. Saito, S. Roy, J. L. Skinner, G. Stock, J. E. Straub, M. C. Thielges, K. Tominaga, A. Tokmakoff, H. Torii, L. Wang, L. J. Webb and M. T. Zanni (authors listed in alphabetic order; *corresponding author)
Chem. Rev., 120, 7152 (2020)
Featured as the cover of Chemical Reviews -
Modeling the structure and infrared spectra of omega-3 fatty acid esters
W. Meng,‡ Y. Jiang,‡ D. Rothschild, M. Lipke, G. Hall and L. Wang (‡ These authors contributed equally to this paper)
J. Chem. Phys., 153, 035101 (2020) -
Modeling the vibrational couplings of nucleobases
Y. Jiang and L. Wang
J. Chem. Phys., 152, 084114 (2020)
In the JCP Emerging Investigators Special Collection -
Symmetry and 1H NMR chemical shifts of short hydrogen bonds: Impact of electronic and nuclear quantum effects
S. Zhou and L. Wang
Phys. Chem. Chem. Phys., 22, 4884 (2020)
Featured as the inside front cover of the journal
Selected in the themed collection 2020 PCCP HOT Articles -
Quantum kinetic energy and isotope fractionation in aqueous ionic solutions
L. Wang*, M. Ceriotti and T. E. Markland (*corresponding author)
Phys. Chem. Chem. Phys., 22, 10490 (2020)
In the themed collections Frontiers in Molecular Simulation of Solvated Ions, Molecules and Interfaces and 2020 PCCP HOT Articles -
Unraveling the structural and chemical features of biological short hydrogen bonds
S. Zhou and L. Wang
Chem. Sci., 10, 7734 (2019) -
Development of vibrational frequency maps for nucleobases
Y. Jiang and L. Wang
J. Phys. Chem. B, 123, 5791 (2019) -
Highly efficient and very robust blue-excitable yellow phosphors built on multiple-stranded one-dimensional inorganic-organic hybrid chains
Y. Fang, C. A. Sojdak, G. Dey, S. J. Teat, M. Cotlet, K. Zhu, W. Liu, L. Wang, D. M. O´Carroll and J. Li
Chem. Sci., 10, 5363 (2019) -
Characterizing molecular adsorption on biodegradable MnO2 nanoscaffolds
G. Dey, L. Yang, K.-B. Lee and L. Wang
J. Phys. Chem. C, 122, 29017 (2018) -
A biodegradable hybrid inorganic nanoscaffold for advanced stem cell therapy
L. Yang, S.-T. Chueng, Y. Li, M. Patel, C. Rathnam, G. Dey, L. Wang, L. Cai and K.-B. Lee
Nat. Commun., 9, 3147 (2018) -
Proton network flexibility enables robustness and large electric fields in the ketosteroid isomerase active site
L. Wang, S. D. Fried and T. E. Markland
J. Phys. Chem. B, 121, 9807 (2017) -
All-in-one: Achieving robust, strongly-luminescent and highly-dispersible hybrid materials by combining ionic and coordinate bonds in molecular crystals
W. Liu, K. Zhu, S. J. Teat, G. Dey, Z. Shen, L. Wang, D. M. O'Carroll and J. Li
J. Am. Chem. Soc., 139, 9281 (2017) -
A systematic approach to achieving high performance hybrid lighting phosphors with excellent thermal- and photostability
Y. Fang, W. Liu, S. J. Teat, G. Dey, Z. Shen, L. An, D. Yu, L. Wang, D. M. O'Carroll and J. Li
Adv. Funct. Mater., 27, 1603444 (2017) -
Simulating nuclear and electronic quantum effects in enzymes
L. Wang, C. M. Isborn and T. E. Markland
Method. Enzymol., 577, 389 (2016) -
Generalized quantum master equations in and out of equilibrium: When can one win?
A. Kelly, A. Montoya-Castillo, L. Wang and T. E. Markland
J. Chem. Phys., 144, 184105 (2016) -
Unraveling the dynamics and structure of functionalized self-assembled monolayers on gold using 2D IR spectroscopy and MD simulations
C. Yan, R. Yuan, W. C. Pfalzgraff, J. Nishida, L. Wang, T. E. Markland and M. D. Fayer
Proc. Natl. Acad. Sci. U.S.A., 113, 4929 (2016) -
Theoretical sum frequency generation spectroscopy of peptides
J. K. Carr, L. Wang, S. Roy and J. L. Skinner
J. Phys. Chem. B, 119, 8969 (2015) -
Quantum delocalization of protons in the hydrogen bond network of an enzyme active site
L. Wang, S. D. Fried, S. G. Boxer and T. E. Markland
Proc. Natl. Acad. Sci. U.S.A., 111, 18454 (2014) -
Quantum fluctuations and isotope effects in ab initio descriptions of water
L. Wang, M. Ceriotti and T. E. Markland
J. Chem. Phys., 141, 104502 (2014) -
Ultrafast infrared spectroscopy of amylin solution and fibrils
L. Wang, L. E. Buchanan, E. B. DunkelBerger, J. J. de Pablo, M. T. Zanni and J. L. Skinner
Chapter 14 in Ultrafast Infrared Vibrational Spectroscopoy, Editor: M. D. Fayer, CRC Press (2013) -
Thermally induced protein unfolding probed by isotope-edited IR spectroscopy
L. Wang and J. L. Skinner
J. Phys. Chem. B, 116, 9627 (2012) -
Parallel β-sheet vibrational couplings revealed by 2D IR spectroscopy of an isotopically labeled macrocycle: Quantitative benchmark for the interpretation of amyloid and protein infrared spectra
A. M. Woys, A. M. Almeida, L. Wang, C.-C. Chiu, M. McGovern, J. J. de Pablo, J. L. Skinner, S. H. Gellman and M. T. Zanni
J. Am. Chem. Soc., 134, 19118 (2012) -
2DIR spectroscopy of human amylin fibrils reflects stable β-sheet structure
L. Wang, C. T. Middleton, S. Singh, A. S. Reddy, A. M. Woys, D. B. Strasfeld, P. Marek, D. P. Raleigh, J. J. de Pablo, M. T. Zanni and J. L. Skinner
J. Am. Chem. Soc., 133, 16062 (2011) -
Development and validation of transferable amide I vibrational frequency maps for peptides
L. Wang, C. T. Middleton, M. T. Zanni and J. L. Skinner
J. Phys. Chem. B, 115, 3713 (2011) -
Stable and metastable states of human amylin in solution
A. S. Reddy, L. Wang, S. Singh, Y. L. Ling, L. Buchanan, M. T. Zanni, J. L. Skinner and J. J. de Pablo
Biophys. J., 99, 2208 (2010) -
Solution structures of rat amylin peptide: Simulation, theory, and experiment
A. S. Reddy, L. Wang, Y.-S. Lin, Y. Ling, M. Chopra, M. T. Zanni, J. L. Skinner and J. J. de Pablo
Biophys. J., 98, 443 (2010)