John Shelley
Schrodinger Fellow
- Role
- Schrodinger Fellow at Schrödinger
- Location
- Portland, OR, US
- LinkedIn followers
- 500 followers
About John Shelley
Extensive experience with scientific problem solving using computers including computational chemistry and molecular modelling. Specialties- Molecular dynamics simulations of aqueous solutions- Automated preparation of drug-like ligand structures for virtual screening- Conformational searching of drug-like ligand molecules- Coarse grain modeling of structured solutions- Mixed all-atom/coarse grain simulations of proteins- FEP calculations of ligand-protein binding free energies- Expert at the application of molecular modeling for drug (small-molecule, biologics and LNPs) and consumer products formulation
Experience
Schrodinger Fellow
Oct 2000 — Present · Portland, OR, US
Product manager and scientific software developer.* Software programs for conformational searches* Software programs for drug-like molecule structure preparation* Program for pKa and protonation state prediction for drug-like molecules* Development of mixed resolution (all-atom/coarse grain) models for proteins interacting with drugs.* Coarse-grained modeling
Education
University of Waterloo
BSc, Chemistry
1980 — 1985
University of Pennsylvania
PhD, Computational Chemistry
1987 — 1992
University of Waterloo
MSc, Computational Chemistry
1985 — 1987
The University of British Columbia
Post-Doc, Computational Chemistry
1992 — 1996
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