Note: click on the image below and scroll down to see the inteviewĢ015 Tetrahedron Prize for Creativity in Bioorganic and Medicinal Chemistry!!!Ĭongratulations to Professor Jorgensen on recieving the Report of the most potent, non-toxic inhibitors of human MIFĭiscovery of selective binding molecules for the pseudokinase domain of JAK2įEP-guided design and synthesis of SARS-CoV-2 main protease (MPro, 3CLPro) non-covalent, non-peptidic inhibitorsĬongratulations to Professor Jorgensen on being awarded the Report of the most potent, non-toxic anti-HIV agentsĭetermination of X-ray crystal structures for protein-ligand complexes Semiempirical molecular orbital method developmentįEP-guided design and synthesis of enzyme inhibitorsĭiscovery of MIF antagonists and agonists Structure-based drug design, ADME predictions MD and MC for proteins, denaturation, folding, enzymatic rxnsįull QM/MM for organic & enzymatic reactions Secondary electrostatic effects for G-C, A-T, etc.
Molecular recognition/organic host-guest complexes Solvent effects on conformational equilibriaĭevelopment of CAMEO for prediction of products of organic reactionsįree-energy profiles for S N2 reactions in solutionġst FEP calculation: CH 3CH 3 -> CH 3OH in waterįEP for reactions in solution (QM + MM), ΔG hyd, ion-pairing, p K as, log P, hydrophobic effects, etc. MC for liquids, OPLS force field development QM studies of organic ions & ion-molecule complexes For many years, the Jorgensen Research Group has been at theįorefront of computational chemistry and molecular design.
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