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· publication by Schrödinger author
·Plasticity in ligand recognition at somatostatin receptors
Michael J. Robertson, Justin G. Meyerowitz, Ouliana Panova, Kenneth Borrelli & Georgios Skiniotis
Small Molecule Drug Discovery
·Atomistic molecular dynamics in PEO/PMMA blends having the significantly different glass transition temperatures
Junko Habasaki
Materials Science
·Potency- and Selectivity-Enhancing Mutations of Conotoxins for Nicotinic Acetylcholine Receptors Can Be Predicted Using Accurate Free-Energy Calculations
Dana Katz, Michael A. DiMattia, Dan Sindhikara, Hubert Li, Nikita Abraham, Abba E. Leffler
Biologics Drug Discovery
OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space
Lu C.; Wu C.; Ghoreishi D.; Chen W.; Wang L.; Damm W.; Ross G.A.; Dahlgren M.K.; Russell E.; Von Bargen C.D.; Abel R.; Friesner R.A.; and Harder E.D.
Materials Science
Small Molecule Drug Discovery
Biologics Drug Discovery
·Macromolecular refinement of X-ray and cryo-electron microscopy structures with Phenix / OPLS3e for improved structure and ligand quality
van Zundert, G.CP; Moriarty, N.W.; Sobolev, O.V.; Adams, P.D.; Borrelli, K.W.
Small Molecule Drug Discovery
Polarity- and molecular orbital-engineered host materials for stable and efficient blue thermally activated delayed fluorescence
Ihn, S-G.; Jeong, D.; Kwon, E.; Kim, Sa.; Chung, Y.S.; Sim, M.; Chwae, J.; Koishikawa, Y.; Jeon, S.O.; Kim, J.S.; Kim, J.; Nam, S.; Choi, H.; Kim, Su.
Materials Science
Novel, Self-Assembling Dimeric Inhibitors of Human β Tryptase
Giardina, S.F.; Werner, D.S.; Pingle, M.; Feinberg, P.B.; Foreman, K.W.; Bergstrom, D.E.; Arnold, L.D.; Barany, F.
Small Molecule Drug Discovery
·OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules
Roos, K.; Wu, C.; Damm, W.; Reboul, M.; Stevenson, J.M.; Lu, C.; Dahlgren, M.K.; Mondal, S.; Chen, W.; Wang, L.; Abel, R.; Friesner, R.A.; Harder, E.D.
Small Molecule Drug Discovery
·High throughput evaluation of macrocyclization strategies for conformer stabilization
Sindhikara, D. and Borrelli, K.
Small Molecule Drug Discovery
Predicting Binding Free Energies of PDE2 Inhibitors. The Difficulties of Protein Conformation
Pérez-Benito, L.; Keränen, H.; van Vlijmen, H.; Tresadern, G.
Small Molecule Drug Discovery
·Acylguanidine Beta Secretase 1 Inhibitors: A Combined Experimental and Free Energy Perturbation Study
Keränen, H.; Pérez-Benit, L.; Ciordia, M.; Delgado, F.; Steinbrecher, T.B.; Oehlrich, D.; van Vlijmen, H.; Trabanco, A.A.; Tresadern, G.
Small Molecule Drug Discovery
·Advancing Drug Discovery through Enhanced Free Energy Calculations
Abel, R.; Wang, L.; Harder, E.D.; Berne, B.J.; Friesner, R.A.