Publications by authors named "Mark Waller"

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AQuaRef: machine learning accelerated quantum refinement of protein structures.
Roman Zubatyuk, Malgorzata Biczysko, Kavindri Ranasinghe, Nigel W Moriarty, Hatice Gokcan, Mark P Waller

Nat Commun· October 2025

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AQuaRef: Machine learning accelerated quantum refinement of protein structures.
Roman Zubatyuk, Malgorzata Biczysko, Kavindri Ranasinghe, Nigel W Moriarty, Hatice Gokcan, Mark P Waller

bioRxiv· April 2025

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Incidence and burden of 671 injuries in professional women footballers: time to focus on context-specific injury risk reduction strategies.
Olivier Materne, Faye Bennett, Ashley Sweeney, Jamie Ramsden, Chris Milne, Mark Waller

Res Sports Med· December 2024

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Safer citalopram use in primary care: Can staff education and prescribing prompts improve adherence to national guidance? A closed loop clinical audit, service evaluation and quality improvement study.
Mark Waller

J Family Med Prim Care· November 2022

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Real-space quantum-based refinement for cryo-EM: Q|R#3.
Lum Wang, Holger Kruse, Oleg V Sobolev, Nigel W Moriarty, Mark P Waller

Acta Crystallogr D Struct Biol· December 2020

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Including crystallographic symmetry in quantum-based refinement: Q|R#2.
Min Zheng, Malgorzata Biczysko, Yanting Xu, Nigel W Moriarty, Holger Kruse, Mark P Waller

Acta Crystallogr D Struct Biol· January 2020

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A Probabilistic Framework for Constructing Temporal Relations in Replica Exchange Molecular Trajectories.
Aditya Chattopadhyay, Min Zheng, Mark P Waller, U Deva Priyakumar

J Chem Theory Comput· July 2018

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Yoink: An interaction-based partitioning API.
Min Zheng, Mark P Waller

J Comput Chem· May 2018

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Rational Density Functional Selection Using Game Theory.
Suzanne McAnanama-Brereton, Mark P Waller

J Chem Inf Model· January 2018

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Generating Focused Molecule Libraries for Drug Discovery with Recurrent Neural Networks.
Marwin H S Segler, Thierry Kogej, Christian Tyrchan, Mark P Waller

ACS Cent Sci· January 2018

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Solving the scalability issue in quantum-based refinement: Q|R#1.
Min Zheng, Nigel W Moriarty, Yanting Xu, Jeffrey R Reimers, Pavel V Afonine, Mark P Waller

Acta Crystallogr D Struct Biol· December 2017

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Modelling Chemical Reasoning to Predict and Invent Reactions.
Marwin H S Segler, Mark P Waller

Chemistry· May 2017

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Neural-Symbolic Machine Learning for Retrosynthesis and Reaction Prediction.
Marwin H S Segler, Mark P Waller

Chemistry· May 2017

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ChemPreview: an augmented reality-based molecular interface.
Min Zheng, Mark P Waller

J Mol Graph Model· May 2017

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Q|R: quantum-based refinement.
Min Zheng, Jeffrey R Reimers, Mark P Waller, Pavel V Afonine

Acta Crystallogr D Struct Biol· January 2017

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11th German Conference on Chemoinformatics (GCC 2015) : Fulda, Germany. 8-10 November 2015.
Uli Fechner, Chris de Graaf, Andrew E Torda, Stefan Güssregen, Andreas Evers, Mark P Waller

J Cheminform· April 2016

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Sequence-Dependent Duplex Stabilization upon Formation of a Metal-Mediated Base Pair.
Philipp Scharf, Biswarup Jash, Jissy A Kuriappan, Mark P Waller, Jens Müller

Chemistry· January 2016

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Cooperativity in bimetallic glutathione complexes.
Sadhana Kumbhar, Saibal Jana, Anakuthil Anoop, Mark P Waller

J Mol Graph Model· November 2015

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New matrix metalloproteinase inhibitors based on γ-fluorinated α-aminocarboxylic and α-aminohydroxamic acids.
Malte Behrends, Stefan Wagner, Klaus Kopka, Otmar Schober, Michael Schäfers, Mark Waller

Bioorg Med Chem· July 2015

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pH response and molecular recognition in a low molecular weight peptide hydrogel.
Stefanie C Lange, Jan Unsleber, Patrick Drücker, Hans-Joachim Galla, Mark P Waller

Org Biomol Chem· January 2015

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A density-based adaptive quantum mechanical/molecular mechanical method.
Mark P Waller, Sadhana Kumbhar, Jack Yang

Chemphyschem· October 2014

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Peptide-based carbohydrate receptors.
Melanie Rauschenberg, Sateesh Bandaru, Mark P Waller, Bart Jan Ravoo

Chemistry· March 2014

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A QM/MM refinement of an experimental DNA structure with metal-mediated base pairs.
Sadhana Kumbhar, Silke Johannsen, Roland K O Sigel, Mark P Waller, Jens Müller

J Inorg Biochem· October 2013

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pH-Switchable ampholytic supramolecular copolymers.
Hendrik Frisch, Jan Patrick Unsleber, David Lüdeker, Martin Peterlechner, Gunther Brunklaus, Mark Waller

Angew Chem Int Ed Engl· September 2013

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