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David Rogers

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Senior Research Fellow

University of Nottingham

United Kingdom

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Recent Grants

Grant: Close

pH-Dependence of Protein-Ligand Binding: Extension of the pKa Prediction Program PROPKA

Open Date: 2008-01-01

Close Date: 2010-01-01

Articles (11)

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2026

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Collaborators (8)

Jonathan Hirst

Professor at School of Chemistry

University of Nottingham

UNITED KINGDOM

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Christopher J. Hayes

Professor

University of Nottingham

UNITED KINGDOM

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Andrew Wibowo-Teale

Professor of Computational and Theoretical Chemistry

University of Nottingham

UNITED KINGDOM

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Patrick Tighe

Associate Professor

University of Nottingham

UNITED KINGDOM

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Stephen Pickett

GlaxoSmithKline Plc

UNITED KINGDOM

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Israel Cano

Associate professor

Universidad Complutense de Madrid

SPAIN

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denis garoli

Associate Professor

University of Modena and Reggio Emilia

ITALY

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Walter Rocchia

Senior Scientist

Istituto Italiano di Tecnologia

ITALY

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David Rogers

Research Interests

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Recent Grants

Articles (11)

Benchmarking molecular representations and machine learning algorithms for asymmetric catalysis: a palladium-catalysed decarboxylative asymmetric allylic alkylation case study

Challenges and Advances in the Simulation of Targeted Covalent Inhibitors Using Quantum Computing

Modeling interactions between rubidium atom and magnetometer cell wall molecules

Quantum Chemical Characterization of Rotamerism in Thio-Michael Additions for Targeted Covalent Inhibitors

An Improved Diabatization Scheme for Computing the Electronic Circular Dichroism of Proteins

A facile one step route that introduces functionality to polymer powders for laser sintering

Free energy perturbation calculations of tetrahydroquinolines complexed to the first bromodomain of BRD4

Electronic circular dichroism of proteins computed using a diabatisation scheme

Cysteine‐Selective Modification of Peptides and Proteins via Desulfurative C−C Bond Formation

Unravelling Synergistic Effects in Bi-metallic Catalysts: Deceleration of Palladium-Gold Nanoparticles Coursing in the Hydrogenation of Cinnamaldehyde

Theoretical analysis of divalent cation effects on aptamer recognition of neurotransmitter targets

Collaborators (8)

Jonathan Hirst

Christopher J. Hayes

Andrew Wibowo-Teale

Patrick Tighe

Stephen Pickett

Israel Cano

denis garoli

Walter Rocchia

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