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GoIP : Gold-protein forcefiled with image charge by atomic polarizability

• GolP: An Atomistic Force-Field to Describe the Interaction of Proteins With Au(111) Surfaces in Water

Giacomo Prampolini Forcefild Parametrization

• Joyce and Ulysses: integrated and user-friendly tools for the parameterization of intramolecular force fields from quantum mechanical data
• Picky
  • Automated Parameterization of Quantum Mechanically Derived Force Fields for Soft Materials and Complex Fluids: Development and Validation
  • Predicting Spontaneous Orientational Self-Assembly: In Silico Design of Materials with Quantum Mechanically Derived Force Fields
  • Accurate Quantum-Mechanically Derived Force-Fields through a Fragment-Based Approach: Balancing Specificity and Transferability in the Prediction of Self-Assembly in Soft Matter