Publications
Scientific Area
Topic
- (-) Remove All filter All
- Organic Electronics Apply Organic Electronics filter
- Polymeric Materials Apply Polymeric Materials filter
- Consumer Packaged Goods Apply Consumer Packaged Goods filter
- Catalysis and Reactive Systems Apply Catalysis and Reactive Systems filter
- Semiconductors Apply Semiconductors filter
- Energy Capture And Storage Apply Energy Capture And Storage filter
- General Materials Science Apply General Materials Science filter
- Hit Identification & Virtual Screening Apply Hit Identification & Virtual Screening filter
- Informatics & Team Collaboration Apply Informatics & Team Collaboration filter
- Lead Optimization Apply Lead Optimization filter
- Structure-Based Drug Discovery Apply Structure-Based Drug Discovery filter
- Target Validation & Structural Enablement Apply Target Validation & Structural Enablement filter
Product
- (-) Remove All filter All
- Active Learning Applications Apply Active Learning Applications filter
- AutoQSAR Apply AutoQSAR filter
- BioLuminate® Apply BioLuminate® filter
- Canvas Apply Canvas filter
- CombiGlide Apply CombiGlide filter
- ConfGen Apply ConfGen filter
- Core Hopping Apply Core Hopping filter
- CovDock Apply CovDock filter
- Desmond Apply Desmond filter
- e-Pharmacophores Apply e-Pharmacophores filter
- Epik Apply Epik filter
- FEP+ Apply FEP+ filter
- Field-Based QSAR Apply Field-Based QSAR filter
- Glide Apply Glide filter
- IFD-MD Apply IFD-MD filter
- Induced Fit Apply Induced Fit filter
- Jaguar Apply Jaguar filter
- LigPrep Apply LigPrep filter
- LiveDesign® Apply LiveDesign® filter
- Macrocycles Apply Macrocycles filter
- MacroModel Apply MacroModel filter
- Maestro Apply Maestro filter
- Membrane Permeability Apply Membrane Permeability filter
- MS Combi Apply MS Combi filter
- MS Jaguar Apply MS Jaguar filter
- MS Maestro Apply MS Maestro filter
- OPLS4 Apply OPLS4 filter
- Phase Apply Phase filter
- PIPER Apply PIPER filter
- Prime Apply Prime filter
- PrimeX Apply PrimeX filter
- Protein-Ligand Database (PLDB) Apply Protein-Ligand Database (PLDB) filter
- Protein Preparation Wizard Apply Protein Preparation Wizard filter
- PyMOL Apply PyMOL filter
- QikProp Apply QikProp filter
- QM-Polarized Ligand Docking Apply QM-Polarized Ligand Docking filter
- QSite Apply QSite filter
- Shape Screening Apply Shape Screening filter
- SiteMap Apply SiteMap filter
- WaterMap Apply WaterMap filter
· publication by Schrödinger author
·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.
Structure, 2021View
Small Molecule Drug Discovery
·General Theory of Fragment Linking in Molecular Design: Why Fragment Linking Rarely Succeeds and How to Improve Outcomes
Yu, HS.; Modugula, K.; Ichihara, O.; Kramschuster, K.; Keng, S.; Abel, R.; Wang, L.
J. Chem. Theory Comput., 2021, 17 (1), 450–462View
Small Molecule Drug Discovery
·Efficient Exploration of Chemical Space with Docking and Deep-Learning
Yang, Y.; Yao, K.; Repasky, M. P.; Leswing, K.; Abel, R.; Shoichet, B.; Jerome, S.
ChemRxiv, 2021, Preprint, XXX-XXXView
Small Molecule Drug Discovery
·Reliable and Accurate Solution to the Induced Fit Docking Problem for Protein–Ligand Binding
Miller, E.B.; Murphy, R.B; Sindhikara, D.; Borrelli, K.W.; Grisewood, M.J.; Ranalli, F.; Dixon, S.L.; Jerome, S.; Boyles, N.A.; Day, T.; Ghanakota, P.; Mondal, S.; Rafi, S.B.; Troast, D.M.; Abel, R.; Friesner, R.A.
J. Chem. Theory Comput., 2021, XXXX, XXX-XXXView
Small Molecule Drug Discovery
·Potency-Enhancing Mutations of Gating Modifier Toxins for the Voltage-Gated Sodium Channel NaV1.7 Can Be Predicted Using Accurate Free-Energy Calculations
Katz, D.; Sindhikara, D.; DiMattia, M.; Leffler, A.E.
Toxins, 2021, 13(3), 193View
Biologics Drug Discovery
One-Pot Chemo-bioprocess of PET Depolymerization and Recycling Enabled by a Biocompatible Catalyst, Betaine
Kim, D.H.; Han, D.O.; Shim, K.I.; Kim, J.K.; Pelton, J.G.; Ryu, M.H.; Joo, J.C.; Han, J.W.; Kim, H.T.; Kim, K.H.
ACS Catal., 2021, 11(7), 3996–4008View
Materials Science
Ultrathin and Bifunctional Polymer-Nanolayer-Embedded Separator to Simultaneously Alleviate Li Dendrite Growth and Polysulfide Crossover in Li–S Batteries
Lim, W-G.; Oh, S.; Jeong, J.; Jang, W.; Shim, K.I.; Kim, S.; Han, J.W.; Im, S.G.; Lee, J.
ACS Appl. Energy Mater., 2021, 4(1), 611–622View
Materials Science
Highly Efficient Deep Blue Phosphorescent OLEDs Based on Tetradentate Pt(II) Complexes Containing Adamantyl Spacer Groups
Huh, J-S.; Sung, M.J.; Kwon, S-K.; Kim, Y-H.; Kim, J-J.
Advanced Functional Materials, 2021, Preprint, XXX-XXXView
Materials Science
TD-DFT and Experimental Methods for Unraveling the Energy Distribution of Charge-Transfer Triplet/Singlet States of a TADF Molecule in a Frozen Matrix
Woo, S-J.; Kim, J-J.
J. Phys. Chem. A, 2021, 125(5), 1234–1242View
Materials Science
A quantitative evaluation of computational methods to accelerate the study of alloxazine-derived electroactive compounds for energy storage
Zhang, Q., Khetan, A., Er, S.
Sci Rep, 2021, 11, 4089View
Materials Science
Computational Investigations of the Lithium Superoxide Dimer Rearrangement on Noisy Quantum Devices
Gao, Q.; Nakamura, H.; Gujarati, T.P.; Jones, G.O.; Rice, J.E.; Wood, S.P.; Pistoia, M.; Garcia, J.M.; Yamamoto, N.
J. Phys. Chem. A, 2021, 125(9), 1827–1836View
Materials Science
Thermal Atomic Layer Etching of Aluminum Oxide (Al2O3) Using Sequential Exposures of Niobium Pentafluoride (NbF5) and Carbon Tetrachloride (CCl4): A Combined Experimental and Density Functional Theory Study of the Etch Mechanism
Varun Sharma, Simon D. Elliott, Tom Blomberg, Suvi Haukka, Michael E. Givens, Marko Tuominen, and Mikko Ritala
Chemistry of Materials, 2021, 33 (8), 2883-2893View