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Profile Details
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USD 10 /hr
Hire Dr. Sumit M.
India
USD 10 /hr
Skilled professional in MD simulations, QM/MM calculations, Docking and Free energy calculations.
Profile Summary
Subject Matter Expertise
Services
Writing
Technical Writing
Research
Scientific and Technical Research,
Systematic Literature Review,
Secondary Data Collection
Consulting
Scientific and Technical Consulting
Data & AI
Predictive Modeling,
Statistical Analysis,
Data Visualization
Work Experience
Assist. Professor
VIT University
June 2018 - Present
Education
PhD (Chemistry)
Ruhr University Bochum
August 2013 - May 2017
Certifications
- Certification details not provided.
Publications
JOURNAL ARTICLE
(2021). Cryo-EM model validation recommendations based on outcomes of the 2019 EMDataResource challenge . Nature methods.
(2020). Flexible Fitting of Small Molecules into Electron Microscopy Maps Using Molecular Dynamics Simulations with Neural Network Potentials . Journal of Chemical Information and Modeling.
Vant, J.W., Lahey, S.-L.J., Jana, K., Shekhar, M., Sarkar, D., Munk, B.H., Kleinekathöfer, U., Mittal, S., Rowley, C., Singharoy, A.(2020). Flexible Fitting of Small Molecules into Electron Microscopy Maps Using Molecular Dynamics Simulations with Neural Network Potentials . Journal of Chemical Information and Modeling. 60. (5). p. 2591-2604.
(2019). Solvent‐Enhanced Conformational Flexibility of Cyclic Tetrapeptides . ChemPhysChem.
(2018). Mechanism of Inhibition of Beta Amyloid Toxicity by Supramolecular Tweezers . The Journal of Physical Chemistry B.
(2018). Rational Design, Binding Studies, and Crystal-Structure Evaluation of the First Ligand Targeting the Dimerization Interface of the 14-3-3ζ Adapter Protein . ChemBioChem.
(2017). The Molecular Tweezer CLR01 Stabilizes a Disordered Protein–Protein Interface . Journal of the American Chemical Society.
(2017). Inhibition of Huntingtin Exon-1 Aggregation by the Molecular Tweezer CLR01 . Journal of the American Chemical Society.
(2015). Molecular Tweezers Inhibit Islet Amyloid Polypeptide Assembly and Toxicity by a New Mechanism . ACS Chemical Biology.
BOOK CHAPTER
Vant, J.W., Sarkar, D., Gupta, C., Shekhar, M.S., Mittal, S., Singharoy, A.(2020). Molecular Dynamics Flexible Fitting: All You Want to Know About Resolution Exchange . Methods in Molecular Biology. 2165. p. 301-315.