All Stories

  1. EPR-refined atomistic molecular dynamics delivers predictive spectroscopy in self-organized soft matter systems
  2. Assessment and Optimization of Force Fields for Glycine Polymorphism and Solution Properties
  3. Quantitative prediction of oil–water interfacial tension in surfactant systems using dissipative particle dynamics
  4. A local annealing strategy for equilibrium-like solute insertion into glassy polymer matrices
  5. Triphenoxazoles: modular and large Stokes shifts via stabilisation of ICT states via the degree of acceptor fluorination and their incorporation into an OLED ...
  6. Developing Multi-Component Solid Formulation Strategies for PROTAC Dissolution Enhancement
  7. Nonmimetic Gels Direct Novel Crystallization Behavior of Lenalidomide
  8. Surface Modification of Polyesters Using Biosourced Soil-Release Polymers
  9. Dissipative particle dynamics parametrisation using infinite dilution activity coefficients: the impact of bonding
  10. Impact of charge distribution on the stability of ferroelectric nematic liquid crystals
  11. Designing lenalidomide cocrystals with an extended-release profile for improved pulmonary drug delivery
  12. An unexpected chlorination of an organic sunscreen
  13. Polyesters incorporating biobased monomers for soil-release treatment of synthetic textile surfaces
  14. Unravelling Guest Dynamics in Crystalline Molecular Organics Using 2H Solid-State NMR and Molecular Dynamics Simulation
  15. Unravelling guest dynamics in crystalline molecular organics using solid-state NMR and molecular dynamics simulation
  16. Computational predictions of interfacial tension, surface tension, and surfactant adsorption isotherms
  17. Many-body dissipative particle dynamics simulations of micellization of sodium alkyl sulfates
  18. DPD simulations of anionic surfactant micelles: a critical role for polarisable water models
  19. The essential synergy of MD simulation and NMR in understanding amorphous drug forms
  20. An Electrochemistry and Computational Study at an Electrified Liquid–Liquid Interface for Studying Beta-Amyloid Aggregation
  21. Computer Simulations of a Twist Bend Nematic (NTB): A Coarse-Grained Simulation of the Phase Behaviour of the Liquid Crystal Dimer CB7CB
  22. Aided- and self-assembly of liquid crystalline nanoparticles in bulk and in solution: computer simulation studies
  23. Investigating anionic surfactant phase diagrams using dissipative particle dynamics: development of a transferable model
  24. A many-body dissipative particle dynamics parametrisation scheme to study behaviour at air–water interfaces
  25. Molecular Simulation Approaches to the Study of Thermotropic and Lyotropic Liquid Crystals
  26. Molecular simulation studies of self-assembly for a chromonic perylene dye: All-atom studies and new approaches to coarse-graining
  27. All-atom simulations of bent liquid crystal dimers: the twist-bend nematic phase and insights into conformational chirality
  28. Phase Behavior of Correlated Random Copolymers
  29. Atomistic simulation studies of ionic cyanine dyes: self-assembly and aggregate formation in aqueous solution
  30. Oligomer/Polymer Blend Phase Diagram and Surface Concentration Profiles for Squalane/Polybutadiene: Experimental Measurements and Predictions from SAFT-γ Mie and Molecular Dynamics Simulations
  31. Self-assembly and mesophase formation in a non-ionic chromonic liquid crystal: insights from bottom-up and top-down coarse-grained simulation models
  32. Missing Link between Helical Nano‐ and Microfilaments in B4 Phase Bent‐Core Liquid Crystals, and Deciphering which Chiral Center Controls the Filament Handedness
  33. Photoelectron spectroscopy ofpara-benzoquinone cluster anions
  34. Assessing the transferability of common top-down and bottom-up coarse-grained molecular models for molecular mixtures
  35. Molecular Simulation Studies of Cyanine-Based Chromonic Mesogens: Spontaneous Symmetry Breaking to Form Chiral Aggregates and the Formation of a Novel Lamellar Structure
  36. Emergent chirality in achiral liquid crystals: insights from molecular simulation models of the behaviour of bent-core mesogens
  37. Antimicrobial action of the cationic peptide, chrysophsin-3: a coarse-grained molecular dynamics study
  38. Correction: Predicting oligomer/polymer compatibility and the impact on nanoscale segregation in thin films
  39. Effect of terminal chain length on the helical twisting power in achiral bent-core molecules doped in a cholesteric liquid crystal
  40. 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
  41. Development of new coarse-grained models for chromonic liquid crystals: insights from top-down approaches
  42. Molecular dynamics simulations of the structure and the morphology of graphene/polymer nanocomposites
  43. Enhancement of the helical twisting power with increasing the terminal chain length of nonchiral bent-core molecules doped in a chiral nematic liquid crystal
  44. Predicting oligomer/polymer compatibility and the impact on nanoscale segregation in thin films
  45. Easy creation of polymeric systems for molecular dynamics with Assemble!
  46. Formation of complex self-assembled aggregates in non-ionic chromonics: dimer and trimer columns, layer structures and spontaneous chirality
  47. Simulation insights into the role of antiparallel molecular association in the formation of smectic A phases
  48. The Role of Protein-Ligand Contacts in Allosteric Regulation of theEscherichia coliCatabolite Activator Protein
  49. A Simple Model for Chromonic Aggregation
  50. Global low-frequency motions in protein allostery: CAP as a model system
  51. Thermodynamics of the self-assembly of non-ionic chromonic molecules using atomistic simulations. The case of TP6EO2M in aqueous solution
  52. Optimization of the GAFF force field to describe liquid crystal molecules: the path to a dramatic improvement in transition temperature predictions
  53. Self-assembly and mesophase formation in a non-ionic chromonic liquid crystal system: insights from dissipative particle dynamics simulations
  54. Well-Tempered Metadynamics as a Tool for Characterizing Multi-Component, Crystalline Molecular Machines
  55. Modulation of Global Low-Frequency Motions Underlies Allosteric Regulation: Demonstration in CRP/FNR Family Transcription Factors
  56. Allostery without conformation change: modelling protein dynamics at multiple scales
  57. Δ ΔPT: a comprehensive toolbox for the analysis of protein motion
  58. A coarse-grained model for polyethylene glycol in bulk water and at a water/air interface
  59. Molecular dynamics and EPR spectroscopic studies of 8CB liquid crystal
  60. Molecular dynamics simulation studies of platelets with square cross-sectional area: formation of a stable cubatic phase
  61. Phase diagram of the uniaxial and biaxial soft–core Gay–Berne model
  62. The Uncatalyzed Direct Amide Formation Reaction - Mechanism Studies and the Key Role of Carboxylic Acid H-Bonding
  63. Thermodynamic stability of the cubatic phase of hard cut spheres evaluated by expanded ensemble simulations
  64. Structural Properties of Carboxylic Acid Dimers Confined within the Urea Tunnel Structure: An MD Simulation Study
  65. 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
  66. Statistical temperature molecular dynamics simulations applied to phase transitions in liquid crystalline systems
  67. Molecular Order in a Chromonic Liquid Crystal: A Molecular Simulation Study of the Anionic Azo Dye Sunset Yellow
  68. Elucidation of Structure and Dynamics in Solid Octafluoronaphthalene from Combined NMR, Diffraction, And Molecular Dynamics Studies
  69. A soft-core Gay–Berne model for the simulation of liquid crystals by Hamiltonian replica exchange
  70. Theory and computer simulation for the cubatic phase of cut spheres
  71. Electron Paramagnetic Resonance Spectra Simulation Directly from Molecular Dynamics Trajectories of a Liquid Crystal with a Doped Paramagnetic Spin Probe
  72. Free-energy relationships for the interactions of tryptophan with phosphocholines
  73. Computer simulations and theory of polymer tethered nanorods: the role of flexible chains in influencing mesophase stability
  74. A coarse-grained simulation study of mesophase formation in a series of rod–coil multiblock copolymers
  75. Molecular Dynamics Simulations of Various Branched Polymeric Liquid Crystals
  76. Toward Large Scale Parallelization for Molecular Dynamics of Small Chemical Systems: A Combined Parallel Tempering and Domain Decomposition Approach
  77. An investigation of soft-core potentials for the simulation of mesogenic molecules and molecules composed of rigid and flexible segments
  78. A new anisotropic soft-core model for the simulation of liquid crystal mesophases
  79. Molecular orientational and dipolar correlation in the liquid crystal mixture E7: a molecular dynamics simulation study at a fully atomistic level
  80. Molecular simulation of liquid crystals: progress towards a better understanding of bulk structure and the prediction of material properties
  81. Atomistic Simulations of a Thermotropic Biaxial Liquid Crystal
  82. The influence of lateral and terminal substitution on the structure of a liquid crystal dendrimer in nematic solution: A computer simulation study
  83. Molecular dynamics simulations of side chain liquid crystal polymer molecules in isotropic and liquid-crystalline melts
  84. Progress in computer simulations of liquid crystals
  85. Induced and spontaneous deracemization in bent-core liquid crystal phases and in other phases doped with bent-core molecules
  86. Developing a force field for simulation of poly(ethylene oxide) based uponab initiocalculations of 1,2-dimethoxyethane
  87. Coarse-grained simulation studies of a liquid crystal dendrimer: towards computational predictions of nanoscale structure through microphase separation
  88. Calculation of flexoelectric coefficients for a nematic liquid crystal by atomistic simulation
  89. Calculations of helical twisting powers from intermolecular torques
  90. Molecular dynamics simulations of amphiphilic graft copolymer molecules at a water/air interface
  91. Predictions of molecular chirality and helical twisting powers: A theoretical study
  92. Computer simulations of a liquid crystalline dendrimer in liquid crystalline solvents
  93. Helical twisting power and scaled chiral indices
  94. Monte Carlo simulations of an amphiphilic polymer at a hydrophobic/hydrophilic interface
  95. Rotational viscosities of Gay-Berne mesogens
  96. 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
  97. Parametrization and validation of a force field for liquid-crystal forming molecules
  98. Calculation of the rotational viscosity of a nematic liquid crystal
  99. The First Thousand-Molecule Simulation of a Mesogen at the Fully Atomistic Level
  100. Molecular models in computer simulation of liquid crystals
  101. A Molecular Dynamics Simulation Study of Dipole Correlation in the Isotropic Phase of the Mesogens me5NF and GGP5Cl
  102. Development of an All-Atom Force Field for the Simulation of Liquid Crystal Molecules in Condensed Phases (LCFF)
  103. A domain decomposition molecular dynamics program for the simulation of flexible molecules with an arbitrary topology of Lennard–Jones and/or Gay–Berne sites
  104. Formation of a nematic monodomain in a model liquid crystal film
  105. Calculation of helical twisting power for liquid crystal chiral dopants
  106. Molecular dynamics simulations of liquid crystal phases using a tomistic pot en tials
  107. Molecular Dynamics Simulation of Main Chain Liquid Crystalline Polymers
  108. Molecular-dynamics simulation of the smectic-A*tw...
  109. Transferability of first principles derived torsional potentials for mesogenic molecules and fragments
  110. Molecular dynamics simulations of flexible liquid crystal molecules using a Gay-Berne/Lennard-Jones model
  111. Replicated data and domain decomposition molecular dynamics techniques for simulation of anisotropic potentials
  112. The computation of molecular properties of flexible molecules
  113. Phase equilibria in InAsSbP quaternary alloys grown by liquid phase epitaxy
  114. Molecular modelling of liquid crystal systems: An internal coordinate Monte Carlo approach
  115. Molecular dynamics calculation of elastic constants in Gay–Berne nematic liquid crystals
  116. Determination of order parameters in realistic atom-based models of liquid crystal systems
  117. The phase behaviour of short chain molecules: a computer simulation study
  118. Molecular dynamics simulation of semi-flexible mesogens
  119. Computer simulation study of liquid crystal formation in a semi-flexible system of linked hard spheres
  120. Structure oftrans-4-(trans-4-n-pentylcyclohexyl)cyclohexylcarbonitrile (CCH5) in the isotropic and nematic phases: a computer simulation study
  121. Computer Simulations of Mesogenic Molecules Using Realistic Atom-Atom Potentials
  122. Light-scattering studies of molecular association in mesogenic systems
  123. Computer simulation of liquid crystals
  124. Structure-Property Relationships in Liquid Crystals: Can Modelling do Better than Empiricism?
  125. Molecular mechanics modelling of structure/property relationships in liquid crystals
  126. Light-scattering study of nematogenic molecules with a flexible core