Zhiyi Wu

9PUBLICATIONS
34CO-AUTHORS
Biomolecular modelling and designComputational chemistryFormal methods for softwareMicroelectromechanical systems (MEMS)Theoretical quantum chemistry
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Publications (9)

|Feb 12, 2026
Boltz-ABFE: Free Energy Perturbation without Crystal Structures.

Stephan Thaler, Zhiyi Wu, William G Glass

|Aug 27, 2025
Optimizing Absolute Binding Free Energy Calculations for Production Usage.

Zhiyi Wu, Gerhard Konig, Stefan Boresch

|Aug 18, 2025
alchemlyb: the simple alchemistry library.

Zhiyi Wu, David L Dotson, Irfan Alibay

|Jan 03, 2025
Evaluation of Machine Learning/Molecular Mechanics End-State Corrections with Mechanical Embedding to Calculate Relative Protein-Ligand Binding Free Energies.

Johannes Karwounopoulos, Mateusz Bieniek, Zhiyi Wu

|Jul 08, 2024
Insights and Challenges in Correcting Force Field Based Solvation Free Energies Using a Neural Network Potential.

Johannes Karwounopoulos, Zhiyi Wu, Sara Tkaczyk

|Mar 22, 2022
Correction Schemes for Absolute Binding Free Energies Involving Lipid Bilayers.

Zhiyi Wu, Philip C Biggin

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Frequent Collaborators

4 joint publications

Philip C Biggin

3 joint publications

Simon Newstead

2 joint publications

Joanne L Parker

2 joint publications

Justin C Deme