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OPLS4

A modern, comprehensive force field for accurate molecular simulations

Improve the quality of your computational predictions with OPLS4

Force fields are used in molecular simulations to describe the interactions between atoms in a system. Having an accurate force field is at the heart of obtaining useful molecular structures and predicting relative energies, and yet many in silico programs employ force fields that are years, if not decades, old, and suffer from lack of sufficient coverage for many common molecular motifs.

OPLS4 is a highly accurate, modern force field with comprehensive coverage of chemical space for both drug discovery and materials science applications. It builds upon the extensive coverage and accuracy achieved in previous OPLS versions by improving the accuracy of functional groups that have presented significant modeling challenges in the past, such as charged groups and sulfur-containing moieties.

Key Benefits

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Continuous scientific development by leading force field experts
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Backed by state of the art quantum engine (Jaguar) and extensive experimental validation
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Broad coverage of chemical space for small molecules, biologics and materials science applications
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Easily extendible into novel project-specific chemistry with Force Field Builder

Applications of OPLS4 for Materials Science

Generate accurate parameters for advanced molecular materials

OPLS4 significantly improved structural stabilization during long MD simulations due to improved parameters for molecular materials composed of small-molecule and macromolecule constituents.

Perform accurate property predictions

OPLS4 produces accurate predictions of solvation free energies, density, glass transition, radius of gyration, cohesive energy, and other properties with Desmond, leading to more accurate rank ordering among compounds.

Model challenging interactions accurately

OPLS4 accurately models challenging organicinteractions including heterocycles, halogen bonds, sulfur-oxygen interactions and salt-bridge formation enabling reliable predictions of small molecules, organics, polymers, OLEDs, silicates, and more. 

Improve conformational analyses

OPLS4 provides a more accurate description of torsional energies and leads to improved conformational analyses and more accurate molecular flexibility.

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Related Products

Learn more about the related computational technologies available to progress your research projects.

FEP+

High-performance free energy calculations for drug discovery

IFD-MD

Accurate ligand binding mode prediction for novel chemical matter, for on-targets and off-targets

Desmond

High-performance molecular dynamics (MD) engine providing high scalability, throughput, and scientific accuracy

Force Field Builder

Efficient tool for optimizing custom torsion parameters in OPLS4

MS Transport

Efficient molecular dynamics (MD) simulation tool for predicting liquid viscosity and diffusions of atoms and molecules

MS CG

Efficient coarse-grained (CG) molecular dynamics (MD) simulations for large systems over long time scales

MS Penetrant Loading

Molecular dynamics (MD) modeling for predicting water loading and small molecule gas adsorption capacity of a condensed system

Publications

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

Life Science
The maximal and current accuracy of rigorous protein-ligand binding free energy calculations
Materials Science
Physics-based molecular modeling of biosurfactants
Life Science
Disulfide Bond Engineering of an Endoglucanase from Penicillium verruculosum to Improve Its Thermostability
Life Science
Atomistic simulations of the Escherichia coli ribosome provide selection criteria for translationally active substrates
Life Science
Reliable and Accurate Prediction of Single-Residue pKa Values through Free Energy Perturbation Calculations
Life Science
Scaffold Hopping and Optimization of Small Molecule Soluble Adenyl Cyclase Inhibitors Led by Free Energy Perturbation
Materials Science
Rational Design of Hydrogels for Cationic Antimicrobial Peptide Delivery: A Molecular Modeling Approach
Materials Science
Effervescence-induced amorphous solid dispersions with improved drug solubility and dissolution
Materials Science
Redesigning an (R)-Selective Transaminase for the Efficient Synthesis of Pharmaceutical N-Heterocyclic Amines
Materials Science
Emergence of an Auxin Sensing Domain in Plant-Associated Bacteria

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.

Tutorials

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.