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Molecular Modelling

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Molecular Modelling

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Research Frontiers in Quantum Mechanical Force Field Development

Development of accurate force fields derived from quantum mechanical calculations for improved molecular dynamics simulations.

Machine Learning Parameterization of Polarizable Force Fields
Quantum Tunneling Effects in Classical Molecular Dynamics
Multi-Scale Bridging Between ab initio and Coarse-Grained Models
Implicit Solvent Quantum Mechanical Force Fields
Anharmonic Potential Energy Surface Representation
Transferability Limits in Generalized Force Field Architectures
Charge Fluctuation Dynamics in Reactive Force Fields
Fragment-Based Quantum Mechanical Force Field Assembly
Non-Additive Interactions in Heterogeneous Molecular Systems
GPU-Accelerated Differentiable Quantum Mechanical Potentials

All Molecular Modelling PhD categories