- Publication
- Sep 8, 2015
Prediction of Absolute Solvation Free Energies using Molecular Dynamics Free Energy Perturbation and the OPLS Force Field
Shivakumar, et al. J. Chem. Theory Comput., 2010, 6, 1509-1519- Publication
- Sep 8, 2015
Improving the prediction of absolute solvation free energies using the next generation OPLS force field
Shivakumar, et al. J. Chem. Theory Comput., 2012, 8(8), 2553-2558- Publication
- Sep 8, 2015
Modeling Local Structural Rearrangements Using FEP/REST: Application to Relative Binding Affinity Predictions of CDK2 Inhibitors
Wang, et al. J. Chem. Theory Comput., 2013, 9, 1282-1293- Publication
- Sep 8, 2015
On the Rational Design of Zeolite Clusters
Migues, et al. ACS Catal., 2015, 5, 2859-2865Case Studies
Case Study
Life Science
Case Study
Life Science
Case Study
Life Science
Events
Event
Materials Science
- Sep 8th-11th, 2024
European Colloquium on Inorganic Reaction Mechanisms
Schrödinger is excited to be participating in the European Colloquium on Inorganic Reaction Mechanisms conference taking place on September 8th – 11th in Toulouse, France.
Event
Materials Science
- Sep 9th-12th, 2024
CAMX 2024
Schrödinger is excited to be participating in the CAMX 2024 taking place on September 9th – 12th in San Diego, California.
Event
Materials Science
- Sep 9th-12th, 2024
2024 International Elastomer Conference
Schrödinger is excited to be participating in the 2024 International Elastomer Conference taking place on September 9th – 12th in Pittsburgh, Pennsylvania.
Publications
- Publication
- Aug 13, 2024
OPLS5: Addition of polarizability and improved treatment of metals
Damm, et al. ChemRxiv, 2024- Publication
- Aug 26, 2024
Accurate physics-based prediction of binding affinities of RNA and DNA targeting ligands
Abramyan, et al. ChemRxiv, 2024, Preprint- Publication
- Aug 7, 2024
Robust prediction of relative binding energies for protein-protein complex mutations using free energy perturbation calculations
Sampson JM, et al. Journal of Molecular Biology, 2024Webinars
Webinar
Life Science
- Sep 11th – Nov 6th, 2024
Computationally-Guided Drug Formulation Webinar Series
Join us this fall for Schrödinger’s Drug Formulation Webinar Series – five webinars in which we will explore how the latest computational modeling tools are impacting the various steps in the pharmaceutical formulation process.
Webinar
Life Science
- Sep 18, 2024
Schrödinger デジタル創薬セミナー: Into the Clinic~計算化学がもたらす創薬プロセスの変貌~第12回
Accelerated In silico Discovery of SGR-1505: a Potent MALT1 Allosteric Inhibitor for the Treatment of Mature B-cell Malignancies
Webinar
Life Science
- Sep 12, 2024
Accelerated in silico discovery of SGR-1505: A potent MALT1 allosteric inhibitor for the treatment of mature B-cell malignancies
We are delighted to bring you another webinar in our series Stories of Drug Hunting in a Digital Age – featuring conversations with veteran drug hunters who share their unique drug discovery stories, from idea to development candidate.
White Papers
White Paper
Life Science
White Paper
Life Science
White Paper
Life Science
Latest insights from Extrapolations blog
With FEP+, “The Experiment is the Limit.”
Over the past century, small molecule drugs have represented the dominant modality in drug research, enabling medical breakthroughs that have saved countless lives.
Tackling Drug Solubility: AbbVie and Schrödinger Collaborate to Advance Accurate Prediction Methods
The complexity and size of drug candidates has grown in recent years as scientists pursue novel targets once considered undruggable.
Blog
Can AlphaFold Models be Used for Structure-Based Drug Design? A Perspective Two Years In
We recently sat down with Edward Miller, Senior Director of Protein Structure Modeling at Schrödinger, to discuss his experience using AlphaFold models for SBDD.
Training & Resources
Online certification courses
Level up your skill set with hands-on, online molecular modeling courses. These self-paced courses cover a range of scientific topics and include access to Schrödinger software and support.
Free learning resources
Learn how to deploy the technology and best practices of Schrödinger software for your project success. Find training resources, tutorials, quick start guides, videos, and more.
Other Resources