Mark P. Waller

WaterNSW — Australia

Physics and Astronomy · Physical Sciences

26h-index6.1kcitations85works2.22yr avg
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Research Topics

Advanced Chemical Physics Studies(18), Protein Structure and Dynamics(15), Crystallography and molecular interactions(14), Computational Drug Discovery Methods(13), Machine Learning in Materials Science(13)

Publications85 total

AQuaRef: machine learning accelerated quantum refinement of protein structures
Nature Communications·2025· 7 citedOpen Access
Quantum-based atomic model refinement becomes reality
Structural Dynamics·2025Open Access
Quantum-based atomic model refinement becomes reality in <i>Phenix</i>
Acta Crystallographica Section A Foundations and Advances·2024
AQuaRef: Machine learning accelerated quantum refinement of protein structures
2024· 2 citedOpen Access
Incidence and burden of 671 injuries in professional women footballers: time to focus on context-specific injury risk reduction strategies
Research in Sports Medicine·2024· 2 cited
Optimal clustering for quantum refinement of biomolecular structures: Q|R#4
Theoretical Chemistry Accounts·2023· 3 cited
Optimal clustering for quantum refinement of biomolecular structures: Q|R#4
Research Square (Research Square)·2022Open Access
Optimal clustering for quantum refinement of biomolecular structures: Q|R#4
2022Open Access
Q | R: QUANTUM-BASED REFINEMENT OF BIOMACROMOLECULES
Proceedings of the 2022 International Symposium on Molecular Spectroscopy·2022Open Access
Real-space quantum-based refinement for cryo-EM: <i>Q</i> | <i>R</i> #3
Acta Crystallographica Section D Structural Biology·2020· 11 cited
Real-space quantum-based refinement for cryo-EM: Q|R#3
2020· 1 citedOpen Access
Including crystallographic symmetry in quantum-based refinement: <i>Q</i> | <i>R</i> #2
Acta Crystallographica Section D Structural Biology·2019· 17 citedOpen Access
Including Crystallographic Symmetry in Quantum-based Refinement: Q|R#2
2019Open Access
A Probabilistic Framework for Constructing Temporal Relations in Replica Exchange Molecular Trajectories
Journal of Chemical Theory and Computation·2018· 6 cited
Planning chemical syntheses with deep neural networks and symbolic AI
Nature·2018· 1.8k citedOpen Access
Yoink: An interaction‐based partitioning API
Journal of Computational Chemistry·2018· 17 cited
Computed Retrosynthetic Routes with MCTS and Heuristic Best First Search
Figshare·2018Open Access
Generating Focused Molecule Libraries for Drug Discovery with Recurrent Neural Networks
ACS Central Science·2017· 1.6k citedOpen Access
Rational Density Functional Selection Using Game Theory
Journal of Chemical Information and Modeling·2017· 27 cited
Solving the scalability issue in quantum-based refinement: Q|R#1
Acta Crystallographica Section D Structural Biology·2017· 27 citedOpen Access
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Frequent Co-authors

David E. Hibbs(9), Marwin Segler(6), Michæl Bühl(6), James A. Platts(5), Sadhana Kumbhar(5), Jack Yang(5), Jacob Overgaard(5), Pavel V. Afonine(5), K. R. Geethalakshmi(4), Min Zheng(4), Holger Kruse(4), Nigel W. Moriarty(4), Mike Preuß(3), Jan P. Unsleber(3), Stefan Grimme(3), Bart Jan Ravoo(3), Małgorzata Biczysko(3), Thierry Kogej(2), Christian Tyrchan(2), Peter A. Williams(2)