Schrodinger (United States)

Recent papers from Schrodinger (United States)

1. A perspective on phase space electronic structure theory—from its surface hopping origins to its future promiseAPL Computational Physics · 2026
2. Insights into Composition-Induced Structural Shifts in Lipid NanoparticlesJournal of Chemical Information and Modeling · 2026
3. Development of a random background to understand ligand optimizationNature · 2026
4. Structural Plasticity and Ligand Promiscuity of CYP3A4 Revealed by Cryo-EM2026
5. Identifying Cryptic Binding Sites with Mixed Solvent MD Simulation and SiteMapJournal of Chemical Information and Modeling · 2026
6. Glass Transition Prediction of Binary Copolymers Across Large Chemical Spaces Using Machine Learning and Physics-Based ModelingPolymers · 2026
7. Derisking Affinity Optimization for Macrocycles and Cyclic Peptides: High-Precision Free Energy Simulations across Five Diverse TargetsJournal of Chemical Information and Modeling · 2026
8. Computational Characterization of DSPC-Induced Structural Shifts in Lipid Nanoparticles2026
9. Parallel pathway mechanism describing crystal nucleation in glass-forming materialsJournal of Non-Crystalline Solids · 2026
10. Discovery of 2H-Pyrrolo[3,4- c ]pyridin-3-one Derivatives as Type-III c-MET Inhibitors Enabled by Free-Energy Perturbation CalculationsACS Medicinal Chemistry Letters · 2026
11. Multiobjective Design of Electrolyte Solvents via Physics-Based Modeling and Reinforcement LearningACS Applied Engineering Materials · 2026
12. Results of a Large-Scale Study of the Binding of 50 Type II Inhibitors to 348 Kinases: The Role of Protein ReorganizationJournal of Medicinal Chemistry · 2026
13. Structure-Based Discovery of Imidazo[4,5- c ]pyridine SARM1 Modulators Showing Paradoxical ActivationJournal of Medicinal Chemistry · 2026
14. Structure-based calculation of excipient effects on the viscosity of concentrated antibody solutionsmAbs · 2026
15. Accurate Hydration Free Energy Calculations for Diverse Organic Molecules With a Machine Learning Force FieldJournal of Chemical Theory and Computation · 2026
16. Evaluating Multiconfigurational Trials for Accurate Phaseless Auxiliary-Field Quantum Monte Carlo on 3d Transition Metal ComplexesJournal of Chemical Theory and Computation · 2026
17. Material Property Simulation for Advanced PackagingIMAPSource Proceedings · 2025
18. An Accurate Charge-Aware Machine-Learning Interatomic Potential for the Reduction of Li-Ion Battery Electrolytes in SolutionJournal of Chemical Theory and Computation · 2026
19. Structure-Based Calculation of Excipient Effects on the Viscosity of Concentrated Antibody Solutions: Additional Files2026
20. Dynamic Electronic Coupling in the Self-Exchange Charge Transfer Reaction of Benzothiadiazole Redoxmer in Acetonitrile Calculated with Constrained Density Functional TheoryThe Journal of Physical Chemistry A · 2026