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Molecular Dynamics

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Molecular Dynamics

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Research Frontiers in Alchemical Transformation Free Energy Methods

Application of alchemical free energy calculations including TI and FEP to predict ligand binding affinities and protein stability changes.

Alchemical Pathways Through High-Dimensional Chemical Space
Sampling Efficiency at Thermodynamic Transformation Boundaries
Hybrid Potentials and Intermittent Alchemical States
Free Energy Landscapes During Ligand Mutation Events
Convergence Acceleration in Non-Equilibrium Alchemical Transformations
Alchemical Coupling in Protein-Ligand Solvation Interfaces
Rare Event Sampling in Chemical Perturbation Ensembles
Collective Variables for Steering Alchemical Transformations
Machine Learning Potentials in Alchemical Free Energy Calculations
Endpoint Binding Heterogeneity and Alchemical Artifact Propagation

All Molecular Dynamics PhD categories