Force Field Builder

Efficient tool for optimizing custom torsion parameters in OPLS4

Force Field Builder

Overview

Force Field Builder is designed to provide force field parameters for torsions that are not explicitly represented in the force field. The set of molecules is analyzed to locate such torsions and then quantum mechanical calculations are performed to obtain parameters for the torsions. New parameters are seamlessly integrated into the OPLS4 parameters directory for easy use in subsequent simulations.

Key Capabilities

End checkpoint
Build and optimize custom torsion parameters in OPLS4 force field for previously undefined bond dihedrals
End checkpoint
Visualize force field torsion energy profile compared to quantum mechanical (QM) profile
End checkpoint
Easily ensure that the best model is used in the calculation by seamless integration with FEP+

Documentation & Tutorials

Get answers to common questions and learn best practices for using Schrödinger’s software.

Materials Science Video

Getting Going with Materials Science Maestro Video Series

A free video series introducing the basics of using Materials Science Maestro.

Life Science Tutorial

Absolute Binding Free Energy Perturbation to Postprocess Docking Results

Use Absolute Binding Free Energy calculations to enrich virtual screening results.

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Glide WS Evaluation of HSP90 Ligands

Build and use Glide WS models to evaluate Hsp90 ligands.

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Evaluating Large Ligand Libraries with Active Learning Glide

Set up a virtual screen to analyze a 1M ligand library from using Active Learning Glide.

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Defining QM and MM regions in QSite

Define regions to treat with QM and with MM for a QSite calculation.

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pKa Predictions with Jaguar pKa

Predict the pKa of organic molecules with more than one acidic functional group.

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Membrane-Bound FEP+ with A2A

Prepare, run, and analyze a free energy perturbation (FEP) simulation with a membrane-bound protein for a series of A2A inhibitors using FEP+.

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Heteromultimer Homology Modeling with the Multiple Sequence Viewer/Editor

Build a heteromultimer homology model of human hemoglobin from a bar-head goose hemoglobin structure.

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Training and Evaluating ADMET Models with DeepAutoQSAR

Build and test two models for predicting aqueous solubility using a large dataset.

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Using IFD-MD on a Membrane-bound protein

Set up a membrane-bound protein for IFD-MD and visualize the results.

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Publications

Browse the list of peer-reviewed publications using Schrödinger technology in related application areas.

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A robust crystal structure prediction method to support small molecule drug development with large scale validation and blind study

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Towards automated physics-based absolute drug residence time predictions

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Accurate physics-based prediction of binding affinities of RNA- and DNA-targeting ligands

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Lead optimization of small molecule ENL YEATS inhibitors to enable in vivo studies: Discovery of TDI-11055

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Physics-based molecular modeling of biosurfactants

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Development of Scalable and Generalizable Machine Learned Force Field for Polymers

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High-Throughput Molecular Dynamics Simulations and Validation of Thermophysical Properties of Polymers for Various Applications

Training & Resources

Online certification courses

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Tutorials

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