Postdoc and PhD student openings for advancing computer-aided drug and material design

Shen lab at University of Maryland is seeking self-motivated individuals interested in combining chemistry, 
biology, physics and computation to make an impact in biomedical discovery and materials innovation.

Example projects:
- Development/implementation of constant pH molecular dynamics for rapid pKa and free energy calculations 
(covalent and noncovalent inhibitor design)
- Simulations of pH-responsive materials (novel hydrogels for bioelectronics)
- Inhibitor design targeting proteases, kinases, and GPCRs (cancer and other diseases)
- Ion and substrate transport through channels and transporters (cardiovascular disease, pain, and drug resistance)
- Applications of machine learning to simulation analysis and property predictions 
- Quantum calculations for drug design

Requirement:
- Good physical chemistry knowledge
- Skills in scripting and/or programming (required for postdoc and desirable for PhD student candidate)
- Experience in molecular dynamics simulations or quantum calculations
(required for postdoc and desirable for PhD student candidate)

Compensation:
- Postdoc fellow: annual salary of $50k-65k commensurate with experience
- PhD student: annual stipend of about $26k plus healthcare and paid tuition

Location: 
- Within walking distance to Baltimore inner harbor
- Within driving/train distance: 1 hour to Washington DC; 2 hours to Philadelphia; 3 hours to New York City

Relevant publications:

1) Harris RC and Shen J*, GPU-accelerated implementation of continuous constant pH molecular dynamics in Amber: 
pKa predictions with single pH simulations. 
Preprint available at ChemRxiv, 2019.

2) Liu R, Yue Z, Tsai CC, and Shen J*, Assessing lysine and cysteine reactivities for designing targeted covalent kinase inhibitors. 
J Am Chem Soc 141: 6553-6560, 2019. 

3) Tsai et al, How electrostatic coupling enables conformational plasticity in a tyrosine kinase.
J Am Chem Soc, accepted, 2019.

4) Tsai CC, Payne GF, and Shen J*,  Exploring pH-responsive, switchable crosslinking mechanisms 
for programming reconfigurable hydrogels based on aminopolysaccharides. 
Chem Mater 30: 8597-8605, 2018. 

5) Huang YD, Chen W, Dotson DL, Beckstein O, and Shen J*, 
Mechanism of pH-dependent activation of the sodium-proton antiporter NhaA. Nat Commun 7: 12940, 2016.

Please send a cover letter and resume to Prof. Jana Shen
Department of Pharmaceutical Sciences
University of Maryland School of Pharmacy
Baltimore, MD, USA
jana.shen::rx.umaryland.edu