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Vincent Voelz

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Vincent Voelz

  • College of Science and Technology

    • Chemistry

      • Associate Professor

      • Vice Chair

Courses Taught

Number

Name

Level

CHEM 3301

Physical Chemistry Lecture I

Undergraduate

CHEM 3398

Physical Chemistry Laboratory II

Undergraduate

CHEM 4301

Advanced Physical Chemistry

Undergraduate

CHEM 5302

Statistical Thermodynamics

Graduate

Selected Publications

Recent

  • Zhang, S., Hahn, D., Shirts, M., & Voelz, V. (2021). Expanded Ensemble Methods Can be Used to Accurately Predict Protein-Ligand Relative Binding Free Energies. Journal of Chemical Theory and Computation, 17(10), 6536-6547. doi: 10.1021/acs.jctc.1c00513.

  • Raddi, R. & Voelz, V. (2021). Stacking Gaussian processes to improve pKa predictions in the SAMPL7 challenge. Journal of Computer-Aided Molecular Design, 35(9), 953-961. doi: 10.1007/s10822-021-00411-8.

  • Zimmerman, M., Porter, J., Ward, M., Singh, S., Vithani, N., Meller, A., Mallimadugula, U., Kuhn, C., Borowsky, J., Wiewiora, R., Hurley, M., Harbison, A., Fogarty, C., Coffland, J., Fadda, E., Voelz, V., Chodera, J., & Bowman, G. (2021). SARS-CoV-2 simulations go exascale to predict dramatic spike opening and cryptic pockets across the proteome. Nature Chemistry, 13(7), 651-659. doi: 10.1038/s41557-021-00707-0.

  • Hurley, M., Northrup, J., Ge, Y., Schafmeister, C., & Voelz, V. (2021). Metal Cation-Binding Mechanisms of Q-Proline Peptoid Macrocycles in Solution. Journal of Chemical Information and Modeling, 61(6), 2818-2828. doi: 10.1021/acs.jcim.1c00447.

  • Ge, Y., Zhang, S., Erdelyi, M., & Voelz, V. (2021). Solution-State Preorganization of Cyclic β-Hairpin Ligands Determines Binding Mechanism and Affinities for MDM2. Journal of Chemical Information and Modeling, 61(5), 2353-2367. doi: 10.1021/acs.jcim.1c00029.

  • Voelz, V., Ge, Y., & Raddi, R. (2021). Reconciling Simulations and Experiments With BICePs: A Review. Frontiers in Molecular Biosciences, 8. doi: 10.3389/fmolb.2021.661520.

  • Northrup, J., Wiener, J., Hurley, M., Hou, C., Keller, T., Baxter, R., Zdilla, M., Voelz, V., & Schafmeister, C. (2021). Metal-Binding Q-Proline Macrocycles. Journal of Organic Chemistry, 86(6), 4867-4876. doi: 10.1021/acs.joc.1c00116.

  • Ge, Y. & Voelz, V. (2021). Markov State Models to Elucidate Ligand Binding Mechanism. In Methods in Molecular Biology, 2266 (pp. 239-259). doi: 10.1007/978-1-0716-1209-5_14.

  • Nigam, A., Pollice, R., Hurley, M., Hickman, R., Aldeghi, M., Yoshikawa, N., Chithrananda, S., Voelz, V., & Aspuru-Guzik, A. (2021). Assigning confidence to molecular property prediction. Expert Opinion on Drug Discovery, 16(9), 1009-1023. doi: 10.1080/17460441.2021.1925247.

  • Sigg, D., Voelz, V., & Carnevale, V. (2020). Microcanonical coarse-graining of the kinetic Ising model. Journal of Chemical Physics, 152(8). doi: 10.1063/1.5139228.

  • Wan, H., Ge, Y., Razavi, A., & Voelz, V. (2020). Reconciling Simulated Ensembles of Apomyoglobin with Experimental Hydrogen/Deuterium Exchange Data Using Bayesian Inference and Multiensemble Markov State Models. Journal of Chemical Theory and Computation, 16(2), 1333-1348. doi: 10.1021/acs.jctc.9b01240.

  • Wan, H. & Voelz, V. (2020). Adaptive Markov state model estimation using short reseeding trajectories. Journal of Chemical Physics, 152(2). doi: 10.1063/1.5142457.

  • Wissler, H., Ehlerding, E., Lyu, Z., Zhao, Y., Zhang, S., Eshraghi, A., Buuh, Z., McGuth, J., Guan, Y., Engle, J., Bartlett, S., Voelz, V., Cai, W., & Wang, R. (2019). Site-Specific Immuno-PET Tracer to Image PD-L1. Molecular Pharmaceutics, 16(5), 2028-2036. doi: 10.1021/acs.molpharmaceut.9b00010.

  • Acharyya, A., Ge, Y., Wu, H., Degrado, W., Voelz, V., & Gai, F. (2019). Exposing the Nucleation Site in α-Helix Folding: A Joint Experimental and Simulation Study. Journal of Physical Chemistry B, 123(8), 1797-1807. doi: 10.1021/acs.jpcb.8b12220.

  • Gimenez, D., Zhou, G., Hurley, M., Aguilar, J., Voelz, V., & Cobb, S. (2019). Fluorinated Aromatic Monomers as Building Blocks to Control α-Peptoid Conformation and Structure. Journal of the American Chemical Society, 141(8), 3430-3434. doi: 10.1021/jacs.8b13498.

  • Acharyya, A., Ge, Y., Wu, H., DeGrado, W., Voelz, V., & Gai, F. (2019). Exposing the Nucleation Site of Alpha Helix Folding: A Joint Experimental and Simulation Study. BIOPHYSICAL JOURNAL, 116(3), 310A-310A. 10.1016/j.bpj.2018.11.1679

  • Wan, H. & Voelz, V. (2019). On the Use of Short Reseeding Trajectories to Sample Markov State Models. BIOPHYSICAL JOURNAL, 116(3), 289A-289A. 10.1016/j.bpj.2018.11.1562

  • Terry, A. & Voelz, V. (2019). Exploring the Effect of Preorganization on Binding Affinity in Cyclized Peptidomimetics. BIOPHYSICAL JOURNAL, 116(3), 475A-476A. 10.1016/j.bpj.2018.11.2568

  • Ge, Y. & Voelz, V. (2019). Using Computational Modeling to Understand the Binding Mechanism of Designed Cyclic beta-Hairpin to MDM2. BIOPHYSICAL JOURNAL, 116(3), 193A-193A. 10.1016/j.bpj.2018.11.1068

  • Ge, Y., Borne, E., Stewart, S., Hansen, M., Arturo, E., Jaffe, E., & Voelz, V. (2018). Simulations of the regulatory ACT domain of human phenylalanine hydroxylase (PAH) unveil its mechanism of phenylalanine binding. Journal of Biological Chemistry, 293(51), 19532-19543. doi: 10.1074/jbc.RA118.004909.

  • Liang, H., Zhou, G., Ge, Y., D'Ambrosio, E., Eidem, T., Blanchard, C., Shehatou, C., Chatare, V., Dunman, P., Valentine, A., Voelz, V., Grimes, C., & Andrade, R. (2018). Elucidating the inhibition of peptidoglycan biosynthesis in Staphylococcus aureus by albocycline, a macrolactone isolated from Streptomyces maizeus. Bioorganic and Medicinal Chemistry, 26(12), 3453-3460. doi: 10.1016/j.bmc.2018.05.017.

  • Ge, Y. & Voelz, V. (2018). Model Selection Using BICePs: A Bayesian Approach for Force Field Validation and Parameterization. Journal of Physical Chemistry B, 122(21), 5610-5622. doi: 10.1021/acs.jpcb.7b11871.

  • Wan, H., Ge, Y., Razavi, A., & Voelz, V. (2018). Reconciling Simulated Ensembles of Apomyoglobin with Experimental HDX Data. BIOPHYSICAL JOURNAL, 114(3), 680A-681A. 10.1016/j.bpj.2017.11.3671

  • Hurley, M., Northrup, J., Voelz, V., & Schafmeister, C. (2018). Enhanced Sampling and Bayesian Inference to Model the Conformational Dynamics of Peptoid Macrocycles. BIOPHYSICAL JOURNAL, 114(3), 558A-558A. 10.1016/j.bpj.2017.11.3049

  • Kang, B., Yang, W., Lee, S., Mukherjee, S., Forstater, J., Kim, H., Goh, B., Kim, T., Voelz, V., Pang, Y., & Seo, J. (2017). Precisely tuneable energy transfer system using peptoid helix-based molecular scaffold. Scientific Reports, 7(1). doi: 10.1038/s41598-017-04727-0.

  • Zhou, G., Pantelopulos, G., Mukherjee, S., & Voelz, V. (2017). Bridging Microscopic and Macroscopic Mechanisms of p53-MDM2 Binding with Kinetic Network Models. Biophysical Journal, 113(4), 785-793. doi: 10.1016/j.bpj.2017.07.009.

  • Ge, Y., Kier, B., Andersen, N., & Voelz, V. (2017). Computational and Experimental Evaluation of Designed β-Cap Hairpins Using Molecular Simulations and Kinetic Network Models. Journal of Chemical Information and Modeling, 57(7), 1609-1620. doi: 10.1021/acs.jcim.7b00132.

  • Razavi, A., Delemotte, L., Berlin, J., Carnevale, V., & Voelz, V. (2017). Molecular simulations and free-energy calculations suggest conformation-dependent anion binding to a cytoplasmic site as a mechanism for Na+/K+-ATPase ion selectivity. Journal of Biological Chemistry, 292(30), 12412-12423. doi: 10.1074/jbc.M117.779090.

  • Solinski, A., Koval, A., Brzozowski, R., Morrison, K., Fraboni, A., Carson, C., Eshraghi, A., Zhou, G., Quivey, R., Voelz, V., Buttaro, B., & Wuest, W. (2017). Diverted Total Synthesis of Carolacton-Inspired Analogs Yields Three Distinct Phenotypes in Streptococcus mutans Biofilms. Journal of the American Chemical Society, 139(21), 7188-7191. doi: 10.1021/jacs.7b03879.

  • Dornblaser, S., Buttaro, B., & Voelz, V. (2017). Molecular simulations reveal the importance of disulfide bridging in PrgW, a putative redox switch for plasmid replication. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 253. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000430568504507&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=abcd71df5a6dac31fd219478b0a9c638.

  • Yang, W., Kang, B., Voelz, V., & Seo, J. (2017). Control of porphyrin interactions: Via structural changes of a peptoid scaffold. Organic and Biomolecular Chemistry, 15(45), 9670-9679. doi: 10.1039/c7ob02398g.