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Papers authored by Alan Mark

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2019 Mile Gao

ORCID

, Thomas Lee, Paul L. Burn

ORCID

, Alan E. Mark

ORCID

, Almantas Pivrikas, Paul E. Shaw

Revealing the Interplay between Charge Transport, Luminescence Efficiency, and Morphology in Organic Light‐Emitting Diode Blends

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Martin S. Engler, Bertrand Caron, Lourens Veen, Daan P. Geerke, Alan E. Mark

ORCID

, Gunnar W. Klau

Automated partial atomic charge assignment for drug-like molecules: a fast knapsack approach

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2018 David Poger

ORCID

, Sanja Pöyry, Alan E. Mark

ORCID

Could Cardiolipin Protect Membranes against the Action of Certain Antimicrobial Peptides? Aurein 1.2, a Case Study

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Karmen Condic-Jurkic, Nandhitha Subramanian, Alan E. Mark

ORCID

, Megan L. O’Mara

ORCID

The reliability of molecular dynamics simulations of the multidrug transporter P-glycoprotein in a membrane environment

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Mark A. T. Blaskovich

ORCID

, Karl A. Hansford

ORCID

, Mark S. Butler

ORCID

, ZhiGuang Jia, Alan E. Mark

ORCID

, Matthew A. Cooper

ORCID

Developments in Glycopeptide Antibiotics

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2017 Wilfred F. van Gunsteren

ORCID

, Xavier Daura, Niels Hansen, Alan E. Mark

ORCID

, Chris Oostenbrink, Sereina Riniker, Lorna J. Smith

Validation of Molecular Simulation: An Overview of Issues

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Alexandra Schumann-Gillett, Alan E. Mark

ORCID

, Evelyne Deplazes

ORCID

, Megan L. O’Mara

ORCID

A potential new, stable state of the E-cadherin strand-swapped dimer in solution

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Sabine Reißer, David Poger, Martin Stroet, Alan E. Mark

ORCID

Real Cost of Speed: The Effect of a Time-Saving Multiple-Time-Stepping Algorithm on the Accuracy of Molecular Dynamics Simulations

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Claire Tonnelé, Martin Stroet

ORCID

, Bertrand Caron

ORCID

, Andrew J. Clulow, Ravi C. R. Nagiri, Alpeshkumar K. Malde

ORCID

ORCID

, Ian R. Gentle, Alan E. Mark

ORCID

, Benjamin J. Powell

Elucidating the Spatial Arrangement of Emitter Molecules in Organic Light-Emitting Diode Films

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Michael S. P. Corbett, Alan E. Mark

ORCID

, David Poger

Do All X-ray Structures of Protein-Ligand Complexes Represent Functional States? EPOR, a Case Study

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2016 Wilfred F. van Gunsteren

ORCID

, Jane R. Allison

ORCID

ORCID

, Jožica Dolenc

ORCID

, Niels Hansen, Alan E. Mark

ORCID

, Chris Oostenbrink

ORCID

, Victor H. Rusu, Lorna J. Smith

ORCID

Deriving structural information from experimentally measured data on biomolecules

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Wilfred F. van Gunsteren

ORCID

, Jane R. Allison

ORCID

ORCID

, Jožica Dolenc

ORCID

, Niels Hansen, Alan E. Mark

ORCID

, Chris Oostenbrink

ORCID

, Victor H. Rusu, Lorna J. Smith

ORCID

Bestimmung von Strukturinformation aus experimentellen Messdaten für Biomoleküle

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Lachlan W. Casey, Adam R. Bentham, Peter Lavrencic, Stella Cesari, Daniel J. Ericsson, Tristan Croll, Dušan Turk, Peter A. Anderson, Alan E. Mark

ORCID

, Peter N. Dodds, Bostjan Kobe

ORCID

, Mehdi Mobli, Simon J. Williams

The CC domain structure from the wheat stem rust resistance protein Sr33 challenges paradigms for dimerization in plant NLR proteins

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Michael S. P. Corbett, David Poger, Alan E. Mark

ORCID

Revisiting the scissor-like mechanism of activation for the erythropoietin receptor

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Sónia Troeira Henriques

ORCID

, Evelyne Deplazes

ORCID

, Nicole Lawrence, Olivier Cheneval

ORCID

, Stephanie Chaousis, Marco Inserra, Panumart Thongyoo, Glenn F. King, Alan E. Mark

ORCID

, Irina Vetter, David J. Craik

ORCID

, Christina I. Schroeder

Interaction of Tarantula Venom Peptide ProTx-II with Lipid Membranes Is a Prerequisite for Its Inhibition of Human Voltage-gated Sodium Channel NaV1.7

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Paul D. Adams, Kathleen Aertgeerts, Cary Bauer, Jeffrey A. Bell, Helen M. Berman

ORCID

, Talapady N. Bhat, Jeff M. Blaney, Evan Bolton, Gerard Bricogne, David G. Brown, Stephen K. Burley, David A. Case, Kirk L. Clark, Tom Darden, Paul Emsley and 42 other authors

Outcome of the First wwPDB/CCDC/D3R Ligand Validation Workshop

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Evelyne Deplazes

ORCID

, Sónia Troeira Henriques, Sónia Troeira Henriques

ORCID

, Jennifer J. Smith

ORCID

, Glenn F. King, David J. Craik

ORCID

, Alan E. Mark

ORCID

, Christina I. Schroeder

Membrane-Binding Properties of Gating-Modifier and Pore Blocking Toxins: Membrane Interaction is not a Prerequisite for Modification of Channel Gating

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David Poger, Bertrand Caron, Alan E. Mark

ORCID

Validating lipid force fields against experimental data: Progress, challenges and perspectives

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Nandhitha Subramanian, Alexandra Schumann-Gillett, Alan E. Mark

ORCID

, Megan L. O'Mara

Understanding the accumulation of P-glycoprotein substrates within cells: The effect of cholesterol on membrane partitioning

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2015 Evelyne Deplazes

ORCID

, Josephine Davies, Alexandre M. J. J. Bonvin, Glenn F. King, Alan Edward Mark

ORCID

Combination of Ambiguous and Unambiguous Data in the Restraint-driven Docking of Flexible Peptides with HADDOCK: The Binding of the Spider Toxin PcTx1 to the Acid Sensing Ion Channel (ASIC) 1a

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