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Crystal Field Theory - Octahedral Complexes

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Related Experiment Video

Updated: Sep 2, 2025

A Protocol for Computer-Based Protein Structure and Function Prediction

A Protocol for Computer-Based Protein Structure and Function Prediction

Published on: November 3, 2011

Efficient Crystal Structure Prediction for Structurally Related Molecules with Accurate and Transferable Tailor-Made

Alessandra Mattei¹, Richard S Hong¹, Hanno Dietrich²

¹Solid State Chemistry, Research & Development, AbbVie Inc., 1 N Waukegan Road, North Chicago, Illinois 60064, United States.

Journal of Chemical Theory and Computation

|August 5, 2022

Summary

Quick-Crystal Structure Prediction (CSP) accelerates drug design by efficiently predicting crystal structures for related molecules. This novel approach uses tailored force fields, reducing computational costs significantly.

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Protein WISDOM: A Workbench for In silico De novo Design of BioMolecules

Protein WISDOM: A Workbench for In silico De novo Design of BioMolecules

Published on: July 25, 2013

Area of Science:

Computational chemistry
Materials science
Drug discovery

Background:

Crystal structure prediction (CSP) is crucial for drug development, typically applied to individual molecules.
Advancements in algorithms and computing power enable earlier CSP integration into the drug design cycle.

Purpose of the Study:

Introduce Quick-CSP, a novel CSP paradigm for structurally related molecules.
Enhance efficiency and accuracy in crystal structure prediction for drug design.

Main Methods:

Utilize robust, transferable tailor-made force fields (TMFFs) with electrostatic multipoles for improved accuracy.
Employ a fragment-based force field parameterization scheme for chemical families.
Implement a new convergence criterion for efficient ab initio optimizations.

Main Results:

Demonstrate TMFF transferability for chemically related molecules, benchmarked with BET domain inhibitors.
Achieve significant cost savings (3-8x) compared to full CSP workflows.
Validate the efficiency and accuracy of the Quick-CSP protocol.

Conclusions:

Quick-CSP offers a cost-effective and efficient alternative for crystal structure prediction.
The advancements expand CSP applications earlier in the drug design cycle.
This approach guides molecular design and selection through accurate structural insights.