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Publications

May 2024

Novack D, Zhang S, Voelz VA. Massively parallel free energy calculations for in silico affinity maturation of designed miniproteins. Submitted. Preprint: https://doi.org/10.1101/2024.05.17.594758

Jul. 2022

Novack, D.; Qian, L.; Acker, G.; Voelz, V. A.; Baxter, R. H. G. Oncogenic Mutations in the DNA-Binding Domain of FOXO1 That Disrupt Folding: Quantitative Insights from Experiments and Molecular Simulations. Biochemistry 2022 61 (16), 1669-1682

Jan. 2017

Xi, L.; Shaikh, R. R.; Roosevelt, P.; Du, X.; Yu, H.; Novack, D.; Meguellati, K. First Description of a Guanidine-Embedded Pillar[5]Arene: Opening New Avenues for Biological Applications. Mediterranean Journal of Chemistry 2017, 6 (3), 49–52.

Presentations

Novack, D., Zhang,S., Voelz, V. A.Using massively parallel simulation to investigate affinity maturation of designed miniprotein binders: Insights from Markov state models and free energy calculations. Upcoming poster presentation in the WCC Celebrates Chemistry Beyond the Binary Session in the Women Chemists Committee Division at ACS Fall Meeting 2024, Denver, CO. 08/20/2024

Novack, D., Voelz, V. A. Using multiensemble Markov models to investigate designed miniprotein binding to H1N1 hemagglutinin. Upcoming oral presentation in the Molecular Mechanics Session in the Division of Computers in Chemistry at ACS Fall Meeting 2024, Denver, CO. 08/20/2024

Novack, D., Zhang, S., Voelz, V. A. Can massively parallel free energy calculations improve in silico affinity maturation of de novo designed miniproteins? Oral presentation in the Drug Design Session in the Division of Computers in Chemistry at ACS Spring Meeting 2024, New Orleans, LA. 03/18/2024

Novack, D., Zhang, S., Voelz, V. A. Can massively parallel free energy calculations improve in silico affinity maturation of de novo designed miniproteins? Poster presented at Biophysical Society Meeting 2024, Philadelphia, PA. 02/18/2024

Novack, D., Zhang, S., Voelz, V. A. Modeling Binding Pathways and Affinity Maturation of of de novo Designed MiniproteinBinders of H1N1 Hemagglutinin HA2 Using Markov State Models and Massively Parallel Free Energy Calculations. Poster presented at 2023 Computer Aided Drug Design Symposium. University of Maryland School of Pharmacy. 05/25/2023

Novack, D., Qian, L., Acker, G., Voelz, V. A., Baxter, R. H. G. Oncogenic Mutations in the DNA-Binding Domain of FOXO1 That Disrupt Folding: Quantitative Insights from Experiments and Molecular Simulations. Platform presentation at Biophysical Society 2023. San Diego, CA. 02/20/2023.

Novack, D., Qian, L., Acker, G., Voelz, V. A., Baxter, R. H. G. Oncogenic Mutations in the DNA-Binding Domain of FOXO1 That Disrupt Folding: Quantitative Insights from Experiments and Molecular Simulations. Poster Presented at Frontiers in Computational Chemistry: the NYU Simons Center Inaugural Symposium. New York, New York. 10/07/2022

Novack, D., Garavito, P., Teets, F. D., Bahl, C. D., & Voelz, V. Binding reaction investigation of designed miniproteins using metadynamics and massively parallel ab-initio simulation. Biophysical Journal 2022 121(3) 48a.

Novack, D.; Qian, L.; Baxter, R. H. G.; Voelz, V. FOX01 Transcription Factor Folding Landscape Elucidates the Role of Disease Mutations. Biophysical Journal 2020, 118 (3, Supplement 1), 511a. - Poster presented @ BPS2020.