Research Interests:  My background is in the use of anisotropic NMR parameters for the structural elucidation of small organic molecules. Currently, my research interests focus on computer-aided drug discovery, virtual screening, molecular dynamics simulations, and weighted ensemble path sampling.

Education:

B.S. in Chemistry, Universidad Nacional Autónoma de México, Ciudad de México, 2011

M. S. in Chemistry, Carnegie Mellon University, Pittsburgh, PA, 2016

PhD Advisor:  Dr. Jacob Durrant

Lab Address: 

103 Clapp Hall
4249 Fifth Ave
Pittsburgh, PA 15260

email: ehellemann [at] pitt.edu

Publications:

• Hellemann E., Gil RR New stretching method for aligning gels. Its application to the measurement Residual Chemical Shift Anisotropies (RCSAs) without the need for isotropic shift correction. Chemistry. 2018, 24(15), 3689-93
• Hallwass F, Teles RR, Hellemann E, Griesinger C, Gil RR, Navarro-Vazquez A. Measurement of residual chemical shift anisotropies in compressed PMMA gels. Automatic compensation of gel isotropic shift contribution. Magn Reson Chem. 2018 in press
• Waratchareeyakul W, Hellemann E, Gil RR, Chantrapromma K, Langat MK, Mulholland DA. Application of Residual Dipolar Couplings and Selective Quantitative NOE to Establish the Structures of Tetranortriterpenoids from Xylocarpus rumphii (Meliaceae). J Nat Prod, 2017, 80 (2), 391–402. 
• Hellemann E, Teles RR, Hallwass F, Barros Jr. W, Navarro-Vázquez A, Gil RR, Mechanical behavior of polymer gels for RDCs and RCSAs collection. NMR imaging study of buckling phenomena, CHEM-EUR J, 2016, 22 (46), 16632–16635.
• Castañar L, García M, Hellemann E, Nolis P, Gil RR, Parella T, Efficient structure discrimination by fast and accurate measurement of residual dipolar couplings from a single experiment in PMMA compressed gels, J Org Chem, 2016, 81 (22), pp 11126–11131.
• García ME, Woodruff SR, Hellemann E, Tsarevsky NV, Gil RR, Di(ethylene glycol) methyl ether methacrylate (DEGMEMA)-derived gels align small organic molecules in methanol, Magn Reson Chem, 2017, 55 (3), 206-209.

• Worch JC, Hellemann E, Pros G, Gayathri C, Pintauer T, Gil RR, Noonan KJT, Stability and Reactivity of 1,3-Benzothiaphosphole: Metallation and Diels-Alder Chemistry, Organometallics, 2015, 34 (22), 5366–5373.

• Yuri Kochnev, Erich Hellemann, Kevin C Cassidy, Jacob D Durrant, Webina: An Open-Source Library and Web App that Runs AutoDock Vina Entirely in the Web Browser, Bioinformatics, , btaa579, https://doi.org/10.1093/bioinformatics/btaa579