World's Best Scientists 2026 revealed!
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Chemistry
Australia
2025

D-Index & Metrics

Chemistry

D-Index
88
Citations
61467
World Ranking
2230
National Ranking
61

Research.com Recognitions

  • 2025 - Research.com Chemistry in Australia Leader Award
  • 2022 - Research.com Chemistry in Australia Leader Award

Overview

Alan E. Mark is affiliated with the University of Queensland in Australia. Their research primarily focuses on the field of Materials Science, with specific attention to subfields such as Electrical and Electronic Engineering, Materials Chemistry, Atomic and Molecular Physics and Optics, Molecular Biology, and Physiology.

The scientist's recent publications cover a range of topics and are featured in notable venues. These include:

  • Understanding the Effect of pH on the Solubility and Aggregation Extent of Humic Acid in Solution by Combining Simulation and the Experiment (2022, Environmental Science & Technology)
  • Modelling of the dynamic polarizability of macromolecules for single-molecule optical biosensing (2022, Scientific Reports)
  • Evolution and Morphology of Thin Films Formed by Solvent Evaporation: An Organic Semiconductor Case Study (2020, ACS Applied Materials & Interfaces)
  • On the Effect of the Various Assumptions and Approximations used in Molecular Simulations on the Properties of Bio-Molecular Systems: Overview and Perspective on Issues (2020, ChemPhysChem)
  • OFraMP: a fragment-based tool to facilitate the parametrization of large molecules (2023, Journal of Computer-Aided Molecular Design)

The frequent co-authors collaborating with Alan E. Mark include Martin Stroet, Shelley Barfoot, Thomas Lee, Paul L. Burn, and David Poger. These collaborators have worked together on multiple publications.

The scientist's work often appears in select publication venues such as Zenodo (CERN European Organization for Nuclear Research), The Journal of Chemical Physics, arXiv (Cornell University), Environmental Science & Technology, and Scientific Reports.

Alan E. Mark's work spans multiple main topics, including Protein Structure and Dynamics, Molecular Junctions and Nanostructures, Force Microscopy Techniques and Applications, Mechanical and Optical Resonators, Organic Electronics and Photovoltaics, Organic Light-Emitting Diodes Research, and Enzyme Structure and Function.

Best Publications

  • GROMACS: Fast, flexible, and free

    David Van Der Spoel;Erik Lindahl;Berk Hess;Gerrit Groenhof

  • A biomolecular force field based on the free enthalpy of hydration and solvation: the GROMOS force-field parameter sets 53A5 and 53A6.

    Chris Oostenbrink;Alessandra Villa;Alan E. Mark;Wilfred F. Van Gunsteren

  • Coarse grained model for semiquantitative lipid simulations

    Siewert Marrink;de Alex Vries;AE Mark

  • Definition and testing of the GROMOS force-field versions 54A7 and 54B7

    Nathan Schmid;Andreas P. Eichenberger;Alexandra Choutko;Sereina Riniker

  • Peptide Folding: When Simulation Meets Experiment

    Xavier Daura;Karl Gademann;Bernhard Jaun;Dieter Seebach

  • An Automated Force Field Topology Builder (ATB) and Repository: Version 1.0.

    Alpeshkumar K. Malde;Le Zuo;Matthew Breeze;Martin Stroet

  • The GROMOS Biomolecular Simulation Program Package

    W.R.P. Scott;P.H. Hunenberger;I.G. Tironi;A.E. Mark

  • Avoiding singularities and numerical instabilities in free energy calculations based on molecular simulations

    Thomas C. Beutler;Alan E. Mark;René C. van Schaik;Paul R. Gerber

  • Toroidal pores formed by antimicrobial peptides show significant disorder.

    Durba Sengupta;Hari Leontiadou;Alan E. Mark;Siewert-Jan Marrink

  • Mechanism by which 2,2,2-trifluoroethanol/water mixtures stabilize secondary-structure formation in peptides: A molecular dynamics study

    Danilo Roccatano;Giorgio Colombo;Marco Fioroni;Alan E. Mark

  • Antimicrobial Peptides in Action

    Hari Leontiadou;and Alan E. Mark;Siewert J. Marrink

  • Testing and validation of the Automated Topology Builder (ATB) version 2.0: prediction of hydration free enthalpies.

    Katarzyna B. Koziara;Martin Stroet;Alpeshkumar K. Malde;Alan E. Mark

  • Simulation of pore formation in lipid bilayers by mechanical stress and electric fields

    DP Tieleman;H Leontiadou;AE Mark;Siewert Marrink

  • Parametrization of aliphatic CHn united atoms of GROMOS96 force field

    Xavier Daura;Alan E. Mark;Wilfred F. Van Gunsteren

  • Automated Topology Builder Version 3.0: Prediction of Solvation Free Enthalpies in Water and Hexane

    Martin Stroet;Bertrand Caron;Koen M. Visscher;Daan P. Geerke

  • Fluctuation and Cross-correlation Analysis of Protein Motions Observed in Nanosecond Molecular Dynamics Simulations

    P.H. Hunenberger;A.E. Mark;W.F.van Gunsteren

  • Folding-unfolding thermodynamics of a beta-heptapeptide from equilibrium simulations.

    X. Daura;W.F.van Gunsteren;A.E. Mark

  • Basic ingredients of free energy calculations: a review.

    Clara D. Christ;Alan E. Mark;Wilfred F. van Gunsteren

  • Mechanism of Activation of Protein Kinase JAK2 by the Growth Hormone Receptor

    Andrew J. Brooks;Wei Dai;Megan L. O’Mara;Daniel Abankwa

  • Reversible Peptide Folding in Solution by Molecular Dynamics Simulation

    X. Daura;B. Jaun;D. Seebach;W.F.van Gunsteren

  • The GROMOS96 Manual and User Guide

    W.F. Van Gunsteren;S.R. Billeter;A.A. Eising;P.H. Hunenberger

Frequent Co-Authors

Siewert J. Marrink
Siewert J. Marrink University of Groningen
Chris Oostenbrink
Chris Oostenbrink BOKU University
Bostjan Kobe
Bostjan Kobe University of Queensland
Paul L. Burn
Paul L. Burn University of Queensland
Glenn F. King
Glenn F. King University of Queensland
Gunnar W. Klau
Gunnar W. Klau Heinrich Heine University Düsseldorf
David J. Craik
David J. Craik University of Queensland
Paul R. Young
Paul R. Young University of Queensland

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