CCL Home Page
Up Directory CCL 19.09.09 Postdoc and student openings to advance drug and material design at University of Maryland
From: jobs at (do not send your application there!!!)
To: jobs at
Date: Mon Sep 9 19:31:32 2019
Subject: 19.09.09 Postdoc and student openings to advance drug and material design at University of Maryland
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

- 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)

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

- 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
All @ signs were changed to :: to fight spam. Before you send e-mail, you need to change :: to @
For example: change to
Please let your prospective employer know that you learned about the job from the Computational Chemistry List Job Listing at If you are not interested in this particular position yourself, pass it to someone who might be -- some day they may return the favor.
Modified: Mon Sep 9 23:31:32 2019 GMT
Page accessed 3252 times since Mon Sep 9 23:33:16 2019 GMT