All Stories

  1. Assessment and Optimization of Force Fields for Glycine Polymorphism and Solution Properties

    Article • Journal of Chemical Theory and Computation, April 2026, American Chemical Society (ACS)

    Mark Wilson

  2. Quantitative prediction of oil–water interfacial tension in surfactant systems using dissipative particle dynamics

    Article • Soft Matter, January 2026, Royal Society of Chemistry

    Mark Wilson

  3. Developing Multi-Component Solid Formulation Strategies for PROTAC Dissolution Enhancement

    Article • Molecular Pharmaceutics, October 2025, American Chemical Society (ACS)

    Mark Wilson

  4. Nonmimetic Gels Direct Novel Crystallization Behavior of Lenalidomide

    Article • Crystal Growth & Design, September 2025, American Chemical Society (ACS)

    Mark Wilson

  5. Surface Modification of Polyesters Using Biosourced Soil-Release Polymers

    Article • JACS Au, February 2025, American Chemical Society (ACS)

    Mark Wilson

  6. Dissipative particle dynamics parametrisation using infinite dilution activity coefficients: the impact of bonding

    Article • Physical Chemistry Chemical Physics, January 2025, Royal Society of Chemistry

    Mark Wilson

  7. Impact of charge distribution on the stability of ferroelectric nematic liquid crystals

    Article • Soft Matter, January 2025, Royal Society of Chemistry

    Mark Wilson

  8. Designing lenalidomide cocrystals with an extended-release profile for improved pulmonary drug delivery

    Article • New Journal of Chemistry, January 2025, Royal Society of Chemistry

    Mark Wilson

  9. An unexpected chlorination of an organic sunscreen

    Article • Chemical Communications, January 2025, Royal Society of Chemistry

    Mark Wilson

  10. Polyesters incorporating biobased monomers for soil-release treatment of synthetic textile surfaces

    Article • Green Chemistry, January 2025, Royal Society of Chemistry

    Mark Wilson

  11. Unravelling Guest Dynamics in Crystalline Molecular Organics Using 2H Solid-State NMR and Molecular Dynamics Simulation

    Article • Journal of the American Chemical Society, June 2024, American Chemical Society (ACS)

    Mark Wilson

  12. Unravelling guest dynamics in crystalline molecular organics using solid-state NMR and molecular dynamics simulation

    Article • February 2024, American Chemical Society (ACS)

    Mark Wilson

  13. Computational predictions of interfacial tension, surface tension, and surfactant adsorption isotherms

    Article • Physical Chemistry Chemical Physics, January 2024, Royal Society of Chemistry

    Mark Wilson

  14. Many-body dissipative particle dynamics simulations of micellization of sodium alkyl sulfates

    Article • Soft Matter, January 2024, Royal Society of Chemistry

    Mark Wilson

  15. DPD simulations of anionic surfactant micelles: a critical role for polarisable water models

    Article • Soft Matter, January 2024, Royal Society of Chemistry

    Mark Wilson

  16. The essential synergy of MD simulation and NMR in understanding amorphous drug forms

    Article • Faraday Discussions, January 2024, Royal Society of Chemistry

    Mark Wilson

  17. An Electrochemistry and Computational Study at an Electrified Liquid–Liquid Interface for Studying Beta-Amyloid Aggregation

    Article • Membranes, June 2023, MDPI AG

    Mark Wilson

  18. Computer Simulations of a Twist Bend Nematic (NTB): A Coarse-Grained Simulation of the Phase Behaviour of the Liquid Crystal Dimer CB7CB

    Article • Crystals, March 2023, MDPI AG

    Mark Wilson

  19. Aided- and self-assembly of liquid crystalline nanoparticles in bulk and in solution: computer simulation studies

    Article • Liquid Crystals, February 2023, Taylor & Francis

    Mark Wilson

  20. Investigating anionic surfactant phase diagrams using dissipative particle dynamics: development of a transferable model

    Article • Soft Matter, January 2023, Royal Society of Chemistry

    Mark Wilson

  21. A many-body dissipative particle dynamics parametrisation scheme to study behaviour at air–water interfaces

    Article • Soft Matter, January 2023, Royal Society of Chemistry

    Mark Wilson

  22. Molecular Simulation Approaches to the Study of Thermotropic and Lyotropic Liquid Crystals

    Article • Crystals, May 2022, MDPI AG

    Mark Wilson

  23. Molecular simulation studies of self-assembly for a chromonic perylene dye: All-atom studies and new approaches to coarse-graining

    Article • Journal of Molecular Liquids, January 2022, Elsevier

    Mark Wilson

  24. All-atom simulations of bent liquid crystal dimers: the twist-bend nematic phase and insights into conformational chirality

    Article • Soft Matter, January 2022, Royal Society of Chemistry

    Mark Wilson

  25. Phase Behavior of Correlated Random Copolymers

    Article • Macromolecules, March 2021, American Chemical Society (ACS)

    Mark Wilson

  26. Atomistic simulation studies of ionic cyanine dyes: self-assembly and aggregate formation in aqueous solution

    Article • Physical Chemistry Chemical Physics, January 2021, Royal Society of Chemistry

    Mark Wilson

  27. Oligomer/Polymer Blend Phase Diagram and Surface Concentration Profiles for Squalane/Polybutadiene: Experimental Measurements and Predictions from SAFT-γ Mie and Molecular Dynamics Simulations

    Article • Macromolecules, April 2020, American Chemical Society (ACS)

    Mark Wilson

  28. Self-assembly and mesophase formation in a non-ionic chromonic liquid crystal: insights from bottom-up and top-down coarse-grained simulation models

    Article • Soft Matter, January 2020, Royal Society of Chemistry

    Mark Wilson

  29. Missing Link between Helical Nano‐ and Microfilaments in B4 Phase Bent‐Core Liquid Crystals, and Deciphering which Chiral Center Controls the Filament Handedness

    Article • Small, December 2019, Wiley

    Mark Wilson

  30. Photoelectron spectroscopy ofpara-benzoquinone cluster anions

    Article • The Journal of Chemical Physics, November 2019, American Institute of Physics

    Jan Verlet, Mark Wilson

  31. Assessing the transferability of common top-down and bottom-up coarse-grained molecular models for molecular mixtures

    Article • Physical Chemistry Chemical Physics, January 2019, Royal Society of Chemistry

    Mark Wilson

  32. Molecular Simulation Studies of Cyanine-Based Chromonic Mesogens: Spontaneous Symmetry Breaking to Form Chiral Aggregates and the Formation of a Novel Lamellar Structure

    Article • Advanced Theory and Simulations, August 2018, Wiley

    Mark Wilson

  33. Emergent chirality in achiral liquid crystals: insights from molecular simulation models of the behaviour of bent-core mesogens

    Article • Liquid Crystals, July 2018, Taylor & Francis

    Mark Wilson

  34. Antimicrobial action of the cationic peptide, chrysophsin-3: a coarse-grained molecular dynamics study

    Article • Soft Matter, January 2018, Royal Society of Chemistry

    Mark Wilson

  35. Correction: Predicting oligomer/polymer compatibility and the impact on nanoscale segregation in thin films

    Article • Soft Matter, January 2018, Royal Society of Chemistry

    Mark Wilson

  36. Effect of terminal chain length on the helical twisting power in achiral bent-core molecules doped in a cholesteric liquid crystal

    Article • RSC Advances, January 2018, Royal Society of Chemistry

    Mark Wilson

  37. Validating an optimized GAFF force field for liquid crystals: TNI predictions for bent-core mesogens and the first atomistic predictions of a dark conglomerate phase

    Article • Physical Chemistry Chemical Physics, January 2018, Royal Society of Chemistry

    Mark Wilson

  38. Development of new coarse-grained models for chromonic liquid crystals: insights from top-down approaches

    Article • Liquid Crystals, June 2017, Taylor & Francis

    Dr Martin Walker, Mark Wilson

  39. Molecular dynamics simulations of the structure and the morphology of graphene/polymer nanocomposites

    Article • Physical Chemistry Chemical Physics, January 2017, Royal Society of Chemistry

    Dr Martin Walker, Mark Wilson

  40. Enhancement of the helical twisting power with increasing the terminal chain length of nonchiral bent-core molecules doped in a chiral nematic liquid crystal

    Article • RSC Advances, January 2017, Royal Society of Chemistry

    Dr Martin Walker, Mark Wilson

  41. Predicting oligomer/polymer compatibility and the impact on nanoscale segregation in thin films

    Article • Soft Matter, January 2017, Royal Society of Chemistry

    Mark Wilson

  42. Easy creation of polymeric systems for molecular dynamics with Assemble!

    Article • Computer Physics Communications, May 2016, Elsevier

    Mark Wilson

  43. Formation of complex self-assembled aggregates in non-ionic chromonics: dimer and trimer columns, layer structures and spontaneous chirality

    Article • Soft Matter, January 2016, Royal Society of Chemistry

    Dr Martin Walker, Mark Wilson

  44. Simulation insights into the role of antiparallel molecular association in the formation of smectic A phases

    Article • Soft Matter, January 2016, Royal Society of Chemistry

    Dr Martin Walker, Mark Wilson

  45. The Role of Protein-Ligand Contacts in Allosteric Regulation of theEscherichia coliCatabolite Activator Protein

    Article • Journal of Biological Chemistry, July 2015, American Society for Biochemistry & Molecular Biology (ASBMB)

    Mark Wilson

  46. A Simple Model for Chromonic Aggregation

    Article • Molecular Crystals and Liquid Crystals, May 2015, Taylor & Francis

    Dr Martin Walker, Mark Wilson

  47. Global low-frequency motions in protein allostery: CAP as a model system

    Article • Biophysical Reviews, February 2015, Springer Science + Business Media

    Mark Wilson

  48. Thermodynamics of the self-assembly of non-ionic chromonic molecules using atomistic simulations. The case of TP6EO2M in aqueous solution

    Article • Soft Matter, January 2015, Royal Society of Chemistry

    Dr Martin Walker, Mark Wilson

  49. Optimization of the GAFF force field to describe liquid crystal molecules: the path to a dramatic improvement in transition temperature predictions

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Mark Wilson

  50. Self-assembly and mesophase formation in a non-ionic chromonic liquid crystal system: insights from dissipative particle dynamics simulations

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Dr Martin Walker, Mark Wilson

  51. Well-Tempered Metadynamics as a Tool for Characterizing Multi-Component, Crystalline Molecular Machines

    Article • The Journal of Physical Chemistry B, October 2013, American Chemical Society (ACS)

    Mark Wilson

  52. Modulation of Global Low-Frequency Motions Underlies Allosteric Regulation: Demonstration in CRP/FNR Family Transcription Factors

    Article • PLoS Biology, September 2013, PLOS

    Mr Matthew L Jones, Mark Wilson

  53. Allostery without conformation change: modelling protein dynamics at multiple scales

    Article • Physical Biology, September 2013, Institute of Physics Publishing

    Mark Wilson

  54. Δ ΔPT: a comprehensive toolbox for the analysis of protein motion

    Article • BMC Bioinformatics, June 2013, Springer Science + Business Media

    Mark Wilson

  55. A coarse-grained model for polyethylene glycol in bulk water and at a water/air interface

    Article • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry

    Mark Wilson

  56. Molecular dynamics and EPR spectroscopic studies of 8CB liquid crystal

    Article • Soft Matter, January 2012, Royal Society of Chemistry

    Mark Wilson

  57. Molecular dynamics simulation studies of platelets with square cross-sectional area: formation of a stable cubatic phase

    Article • Soft Matter, January 2012, Royal Society of Chemistry

    Mark Wilson

  58. Phase diagram of the uniaxial and biaxial soft–core Gay–Berne model

    Article • The Journal of Chemical Physics, October 2011, American Institute of Physics

    Mark Wilson

  59. The Uncatalyzed Direct Amide Formation Reaction - Mechanism Studies and the Key Role of Carboxylic Acid H-Bonding

    Article • European Journal of Organic Chemistry, August 2011, Wiley

    Mark Wilson

  60. Thermodynamic stability of the cubatic phase of hard cut spheres evaluated by expanded ensemble simulations

    Article • Physical Review E, July 2011, American Physical Society (APS)

    Mark Wilson

  61. Structural Properties of Carboxylic Acid Dimers Confined within the Urea Tunnel Structure: An MD Simulation Study

    Article • The Journal of Physical Chemistry B, March 2011, American Chemical Society (ACS)

    Mark Wilson

  62. Prediction of EPR Spectra of Liquid Crystals with Doped Spin Probes from Fully Atomistic Molecular Dynamics Simulations: Exploring Molecular Order and Dynamics at the Phase Transition

    Article • Chemistry - A European Journal, September 2010, Wiley

    Ruth Edge, Mark Wilson

  63. Statistical temperature molecular dynamics simulations applied to phase transitions in liquid crystalline systems

    Article • The Journal of Chemical Physics, June 2010, American Institute of Physics

    Mark Wilson

  64. Molecular Order in a Chromonic Liquid Crystal: A Molecular Simulation Study of the Anionic Azo Dye Sunset Yellow

    Article • Journal of the American Chemical Society, May 2010, American Chemical Society (ACS)

    Mark Wilson

  65. Elucidation of Structure and Dynamics in Solid Octafluoronaphthalene from Combined NMR, Diffraction, And Molecular Dynamics Studies

    Article • Journal of the American Chemical Society, March 2010, American Chemical Society (ACS)

    Mark Wilson

  66. A soft-core Gay–Berne model for the simulation of liquid crystals by Hamiltonian replica exchange

    Article • The Journal of Chemical Physics, November 2009, American Institute of Physics

    Mark Wilson

  67. Theory and computer simulation for the cubatic phase of cut spheres

    Article • Physical Review E, March 2009, American Physical Society (APS)

    Mark Wilson

  68. Electron Paramagnetic Resonance Spectra Simulation Directly from Molecular Dynamics Trajectories of a Liquid Crystal with a Doped Paramagnetic Spin Probe

    Article • Physical Review Letters, January 2009, American Physical Society (APS)

    Mark Wilson

  69. Free-energy relationships for the interactions of tryptophan with phosphocholines

    Article • Organic & Biomolecular Chemistry, January 2009, Royal Society of Chemistry

    Mark Wilson

  70. Computer simulations and theory of polymer tethered nanorods: the role of flexible chains in influencing mesophase stability

    Article • Soft Matter, January 2009, Royal Society of Chemistry

    Mark Wilson

  71. A coarse-grained simulation study of mesophase formation in a series of rod–coil multiblock copolymers

    Article • Physical Chemistry Chemical Physics, January 2009, Royal Society of Chemistry

    Mark Wilson

  72. Molecular Dynamics Simulations of Various Branched Polymeric Liquid Crystals

    Article • Molecular Crystals and Liquid Crystals, December 2008, Taylor & Francis

    Mark Wilson

  73. Toward Large Scale Parallelization for Molecular Dynamics of Small Chemical Systems: A Combined Parallel Tempering and Domain Decomposition Approach

    Article • Journal of Chemical Theory and Computation, September 2008, American Chemical Society (ACS)

    Mark Wilson

  74. An investigation of soft-core potentials for the simulation of mesogenic molecules and molecules composed of rigid and flexible segments

    Article • Computer Physics Communications, May 2008, Elsevier

    Zak Hughes, Mark Wilson

  75. A new anisotropic soft-core model for the simulation of liquid crystal mesophases

    Article • The Journal of Chemical Physics, January 2008, American Institute of Physics

    Mark Wilson

  76. Molecular orientational and dipolar correlation in the liquid crystal mixture E7: a molecular dynamics simulation study at a fully atomistic level

    Article • Physical Chemistry Chemical Physics, January 2007, Royal Society of Chemistry

    Mark Wilson

  77. Molecular simulation of liquid crystals: progress towards a better understanding of bulk structure and the prediction of material properties

    Article • Chemical Society Reviews, January 2007, Royal Society of Chemistry

    Mark Wilson

  78. Atomistic Simulations of a Thermotropic Biaxial Liquid Crystal

    Article • Physical Review Letters, December 2006, American Physical Society (APS)

    Mark Wilson

  79. The influence of lateral and terminal substitution on the structure of a liquid crystal dendrimer in nematic solution: A computer simulation study

    Article • Liquid Crystals, October 2006, Taylor & Francis

    Mark Wilson

  80. Molecular dynamics simulations of side chain liquid crystal polymer molecules in isotropic and liquid-crystalline melts

    Article • The Journal of Chemical Physics, July 2005, American Institute of Physics

    Mark Wilson

  81. Progress in computer simulations of liquid crystals

    Article • International Reviews in Physical Chemistry, July 2005, Taylor & Francis

    Mark Wilson

  82. Induced and spontaneous deracemization in bent-core liquid crystal phases and in other phases doped with bent-core molecules

    Article • Physical Review E, February 2005, American Physical Society (APS)

    Mark Wilson

  83. Developing a force field for simulation of poly(ethylene oxide) based uponab initiocalculations of 1,2-dimethoxyethane

    Article • Molecular Physics, January 2005, Taylor & Francis

    Mark Wilson

  84. Coarse-grained simulation studies of a liquid crystal dendrimer: towards computational predictions of nanoscale structure through microphase separation

    Article • Soft Matter, January 2005, Royal Society of Chemistry

    Zak Hughes, Mark Wilson

  85. Calculation of flexoelectric coefficients for a nematic liquid crystal by atomistic simulation

    Article • The Journal of Chemical Physics, November 2004, American Institute of Physics

    Mark Wilson

  86. Calculations of helical twisting powers from intermolecular torques

    Article • The Journal of Chemical Physics, May 2004, American Institute of Physics

    Mark Wilson

  87. Molecular dynamics simulations of amphiphilic graft copolymer molecules at a water/air interface

    Article • The Journal of Chemical Physics, January 2004, American Institute of Physics

    Mark Wilson

  88. Predictions of molecular chirality and helical twisting powers: A theoretical study

    Article • The Journal of Chemical Physics, November 2003, American Institute of Physics

    Mark Wilson

  89. Computer simulations of a liquid crystalline dendrimer in liquid crystalline solvents

    Article • The Journal of Chemical Physics, August 2003, American Institute of Physics

    Mark Wilson

  90. Helical twisting power and scaled chiral indices

    Article • The Journal of Chemical Physics, August 2003, American Institute of Physics

    Mark Wilson

  91. Monte Carlo simulations of an amphiphilic polymer at a hydrophobic/hydrophilic interface

    Article • Molecular Physics, April 2003, Taylor & Francis

    Mark Wilson

  92. Rotational viscosities of Gay-Berne mesogens

    Article • Molecular Physics, December 2002, Taylor & Francis

    Mark Wilson

  93. A domain decomposition molecular dynamics program for the simulation of flexible molecules of spherically-symmetrical and nonspherical sites. II. Extension to NVT and NPT ensembles

    Article • Computer Physics Communications, October 2002, Elsevier

    Mark Wilson

  94. Parametrization and validation of a force field for liquid-crystal forming molecules

    Article • Physical Review E, May 2002, American Physical Society (APS)

    Mark Wilson

  95. Calculation of the rotational viscosity of a nematic liquid crystal

    Article • Chemical Physics Letters, April 2002, Elsevier

    Mark Wilson

  96. Article • Journal of Materials Chemistry, October 2001, Royal Society of Chemistry

    Mark Wilson

  97. The First Thousand-Molecule Simulation of a Mesogen at the Fully Atomistic Level

    Article • Molecular Crystals and Liquid Crystals Science and Technology Section A Molecular Crystals and Liquid Crystals, July 2001, Taylor & Francis

    Mark Wilson

  98. Molecular models in computer simulation of liquid crystals

    Article • Journal of Molecular Liquids, June 2001, Elsevier

    Mark Wilson

  99. A Molecular Dynamics Simulation Study of Dipole Correlation in the Isotropic Phase of the Mesogens me5NF and GGP5Cl

    Article • Molecular Crystals and Liquid Crystals Science and Technology Section A Molecular Crystals and Liquid Crystals, March 2001, Taylor & Francis

    Mark Wilson

  100. Development of an All-Atom Force Field for the Simulation of Liquid Crystal Molecules in Condensed Phases (LCFF)

    Article • Molecular Crystals and Liquid Crystals Science and Technology Section A Molecular Crystals and Liquid Crystals, March 2001, Taylor & Francis

    Mark Wilson

  101. A domain decomposition molecular dynamics program for the simulation of flexible molecules with an arbitrary topology of Lennard–Jones and/or Gay–Berne sites

    Article • Computer Physics Communications, February 2001, Elsevier

    Mark Wilson

  102. Formation of a nematic monodomain in a model liquid crystal film

    Article • Journal of Molecular Liquids, April 2000, Elsevier

    Mark Wilson

  103. Calculation of helical twisting power for liquid crystal chiral dopants

    Article • The Journal of Chemical Physics, January 2000, American Institute of Physics

    Mark Wilson

  104. Molecular dynamics simulations of liquid crystal phases using a tomistic pot en tials

    Article • Molecular Physics, September 1998, Taylor & Francis

    Mark Wilson

  105. Molecular Dynamics Simulation of Main Chain Liquid Crystalline Polymers

    Article • Macromolecules, June 1998, American Chemical Society (ACS)

    Mark Wilson

  106. Molecular-dynamics simulation of the smectic-A*tw...

    Article • May 1998, American Physical Society (APS)

    Mark Wilson

  107. Transferability of first principles derived torsional potentials for mesogenic molecules and fragments

    Article • Molecular Physics, April 1998, Taylor & Francis

    Mark Wilson

  108. Molecular dynamics simulations of flexible liquid crystal molecules using a Gay-Berne/Lennard-Jones model

    Article • The Journal of Chemical Physics, November 1997, American Institute of Physics

    Mark Wilson

  109. Replicated data and domain decomposition molecular dynamics techniques for simulation of anisotropic potentials

    Article • Journal of Computational Chemistry, March 1997, Wiley

    Mark Wilson

  110. The computation of molecular properties of flexible molecules

    Article • Molecular Physics, February 1997, Taylor & Francis

    Mark Wilson

  111. Phase equilibria in InAsSbP quaternary alloys grown by liquid phase epitaxy

    Article • Journal of Electronic Materials, September 1996, Springer Science + Business Media

    Mark Wilson

  112. Molecular modelling of liquid crystal systems: An internal coordinate Monte Carlo approach

    Article • Liquid Crystals, September 1996, Taylor & Francis

    Mark Wilson

  113. Molecular dynamics calculation of elastic constants in Gay–Berne nematic liquid crystals

    Article • The Journal of Chemical Physics, August 1996, American Institute of Physics

    Mark Wilson

  114. Determination of order parameters in realistic atom-based models of liquid crystal systems

    Article • Journal of Molecular Liquids, January 1996, Elsevier

    Mark Wilson

  115. The phase behaviour of short chain molecules: a computer simulation study

    Article • Molecular Physics, May 1995, Taylor & Francis

    Mark Wilson

  116. Molecular dynamics simulation of semi-flexible mesogens

    Article • Molecular Physics, February 1994, Taylor & Francis

    Mark Wilson

  117. Computer simulation study of liquid crystal formation in a semi-flexible system of linked hard spheres

    Article • Molecular Physics, October 1993, Taylor & Francis

    Mark Wilson

  118. Structure oftrans-4-(trans-4-n-pentylcyclohexyl)cyclohexylcarbonitrile (CCH5) in the isotropic and nematic phases: a computer simulation study

    Article • Liquid Crystals, July 1992, Taylor & Francis

    Mark Wilson

  119. Computer Simulations of Mesogenic Molecules Using Realistic Atom-Atom Potentials

    Article • April 1991, Taylor & Francis

    Mark Wilson

  120. Light-scattering studies of molecular association in mesogenic systems

    Article • Journal of the Chemical Society Faraday Transactions, January 1990, Royal Society of Chemistry

    Mark Wilson

  121. Computer simulation of liquid crystals

    Article • Journal of Computer-Aided Molecular Design, December 1989, Springer Science + Business Media

    Mark Wilson

  122. Structure-Property Relationships in Liquid Crystals: Can Modelling do Better than Empiricism?

    Article • Molecular Simulation, October 1989, Taylor & Francis

    Mark Wilson

  123. Molecular mechanics modelling of structure/property relationships in liquid crystals

    Article • Liquid Crystals, January 1989, Taylor & Francis

    Mark Wilson

  124. Light-scattering study of nematogenic molecules with a flexible core

    Article • Journal of the Chemical Society Faraday Transactions 2 Molecular and Chemical Physics, January 1988, Royal Society of Chemistry

    Mark Wilson