Alan E. Mark
YOU?
Author Swipe
View article: On the Validation of Protein Force Fields Based on Structural Criteria
On the Validation of Protein Force Fields Based on Structural Criteria Open
Molecular dynamics simulations depend critically on the quality of the force field used to describe the interatomic interactions and the extent to which it has been validated for use in a specific application. Using a curated test set of 5…
View article: Molecular Insights into the Dynamics of Amyloid Fibril Growth: Elongation and Lateral Assembly of GNNQQNY Protofibrils
Molecular Insights into the Dynamics of Amyloid Fibril Growth: Elongation and Lateral Assembly of GNNQQNY Protofibrils Open
The self-assembly of peptides and proteins into β-sheet rich amyloid fibrils is linked to both functional and pathological states. In this study, the growth of fibrillar structures of the short peptide GNNQQNY, a fragment from the yeast pr…
View article: Data for publication "Molecular Insights into the Dynamics of Amyloid Fibril Growth: Elongation and Lateral Assembly of GNNQQNY Protofibrils"
Data for publication "Molecular Insights into the Dynamics of Amyloid Fibril Growth: Elongation and Lateral Assembly of GNNQQNY Protofibrils" Open
The data provided refer to our published article: T. John,* A. Rampioni, D. Poger, A. E. Mark*, Molecular Insights into the Dynamics of Amyloid Fibril Growth: Elongation and Lateral Assembly of GNNQQNY Protobrils, under review. The full da…
View article: Data for publication "Molecular Insights into the Dynamics of Amyloid Fibril Growth: Elongation and Lateral Assembly of GNNQQNY Protofibrils"
Data for publication "Molecular Insights into the Dynamics of Amyloid Fibril Growth: Elongation and Lateral Assembly of GNNQQNY Protofibrils" Open
The data provided refer to our published article: T. John,* A. Rampioni, D. Poger, A. E. Mark*, Molecular Insights into the Dynamics of Amyloid Fibril Growth: Elongation and Lateral Assembly of GNNQQNY Protobrils, under review. The full da…
View article: OFraMP: a fragment-based tool to facilitate the parametrization of large molecules
OFraMP: a fragment-based tool to facilitate the parametrization of large molecules Open
View article: Australasian Computational and Simulation Commons
Australasian Computational and Simulation Commons Open
ARDC Australian Data Partnerships Program project final report A report to the ARDC on the outcomes of the co-investment project "Australasian Computational and Simulation Commons". About the Australian Data Partne…
View article: Facilitating the structural characterisation of non-canonical amino acids in biomolecular NMR
Facilitating the structural characterisation of non-canonical amino acids in biomolecular NMR Open
Peptides and proteins containing non-canonical amino acids (ncAAs) are a large and important class of biopolymers. They include non-ribosomally synthesised peptides, post-translationally modified proteins, expressed or synthesised proteins…
View article: Comment on mr-2022-22
Comment on mr-2022-22 Open
Abstract. Peptides and proteins containing non-canonical amino acids (ncAAs) are a large and important class of biopolymers. They include non-ribosomally synthesised peptides, post-translationally modified proteins, expres…
View article: Comment on mr-2022-22
Comment on mr-2022-22 Open
Abstract. Peptides and proteins containing non-canonical amino acids (ncAAs) are a large and important class of biopolymers. They include non-ribosomally synthesised peptides, post-translationally modified proteins, expres…
View article: Facilitating the structural characterisation of non-canonical amino acids in biomolecular NMR
Facilitating the structural characterisation of non-canonical amino acids in biomolecular NMR Open
Peptides and proteins containing non-canonical amino acids (ncAAs) are a large and important class of biopolymers. They include non-ribosomally synthesised peptides, post-translationally modified proteins, expressed or synthesised proteins…
View article: Understanding the performance differences between solution and vacuum deposited OLEDs: A computational approach
Understanding the performance differences between solution and vacuum deposited OLEDs: A computational approach Open
Solution-processing of organic light-emitting diode films has potential advantages in terms of cost and scalability over vacuum-deposition for large area applications. However, solution processed small molecule films can have lower overall…
View article: Modelling of the dynamic polarizability of macromolecules for single-molecule optical biosensing
Modelling of the dynamic polarizability of macromolecules for single-molecule optical biosensing Open
View article: Dynamic polarizability of macromolecules for single-molecule optical\n biosensing
Dynamic polarizability of macromolecules for single-molecule optical\n biosensing Open
The structural dynamics of macromolecules is important for most microbiological processes, from protein folding to the origins of neurodegenerative disorders. Noninvasive measurements of these dynamics are highly challenging. Recently, opt…
View article: Dynamic polarizability of macromolecules for single-molecule optical biosensing
Dynamic polarizability of macromolecules for single-molecule optical biosensing Open
The structural dynamics of macromolecules is important for most microbiological processes, from protein folding to the origins of neurodegenerative disorders. Noninvasive measurements of these dynamics are highly challenging. Recently, opt…
View article: Unraveling exciton processes in Ir(ppy)3:CBP OLED films upon photoexcitation
Unraveling exciton processes in Ir(ppy)3:CBP OLED films upon photoexcitation Open
Emissive layers in phosphorescent organic light-emitting diodes commonly make use of guest–host blends such as Ir(ppy)3:CBP to achieve high external quantum efficiencies. However, while the Ir(ppy)3:CBP blend has been studied experimentall…
View article: CSD 2000164: Experimental Crystal Structure Determination
CSD 2000164: Experimental Crystal Structure Determination Open
An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely availabl…
View article: Issue Information
Issue Information Open
Wiley's Corporate Citizenship initiative seeks to address the environmental, social, economic, and ethical challenges faced in our business and which are important to our diverse stakeholder groups.Since launching the initiative, we have f…
View article: Issue Information
Issue Information Open
Wiley's Corporate Citizenship initiative seeks to address the environmental, social, economic, and ethical challenges faced in our business and which are important to our diverse stakeholder groups.Since launching the initiative, we have f…
View article: Issue Information
Issue Information Open
Wiley's Corporate Citizenship initiative seeks to address the environmental, social, economic, and ethical challenges faced in our business and which are important to our diverse stakeholder groups.Since launching the initiative, we have f…
View article: Issue Information
Issue Information Open
Wiley's Corporate Citizenship initiative seeks to address the environmental, social, economic, and ethical challenges faced in our business and which are important to our diverse stakeholder groups.Since launching the initiative, we have f…
View article: Automated partial atomic charge assignment for drug-like molecules: a fast knapsack approach
Automated partial atomic charge assignment for drug-like molecules: a fast knapsack approach Open
View article: Issue Information
Issue Information Open
Wiley's Corporate Citizenship initiative seeks to address the environmental, social, economic, and ethical challenges faced in our business and which are important to our diverse stakeholder groups.Since launching the initiative, we have f…
View article: Issue Information
Issue Information Open
Wiley's Corporate Citizenship initiative seeks to address the environmental, social, economic, and ethical challenges faced in our business and which are important to our diverse stakeholder groups.Since launching the initiative, we have f…
View article: Dataset for: Curved or linear: Predicting the 3-dimensional structure of α-helical antimicrobial peptides in an amphipathic environment
Dataset for: Curved or linear: Predicting the 3-dimensional structure of α-helical antimicrobial peptides in an amphipathic environment Open
α-Helical membrane-active antimicrobial peptides (AMPs) are known to act via a range of mechanisms including the formation of barrel-stave and toroidal pores, and the micellisation of the membrane (carpet mechanism). Different mechanisms i…
View article: Response of microbial membranes to butanol: interdigitation<i>vs.</i>disorder
Response of microbial membranes to butanol: interdigitation<i>vs.</i>disorder Open
Elucidating butanol interactions with lipid bilayers will inform membrane engineering approaches for improving butanol tolerance in industrial fermentations.
View article: Could Cardiolipin Protect Membranes against the Action of Certain Antimicrobial Peptides? Aurein 1.2, a Case Study
Could Cardiolipin Protect Membranes against the Action of Certain Antimicrobial Peptides? Aurein 1.2, a Case Study Open
The activity of a host of antimicrobial peptides has been examined against a range of lipid bilayers mimicking bacterial and eukaryotic membranes. Despite this, the molecular mechanisms and the nature of the physicochemical properties unde…
View article: Issue Information
Issue Information Open
Analysis is published in 6 issues per year.Institutional subscription prices for 2018 are: Online: US$3,193.00(US), US$3,193.00(Rest of World), €2,062.00(Europe), £1,634.00(UK).Prices are exclusive of tax.Asia-Pacifi c GST
View article: Automated Topology Builder Version 3.0: Prediction of Solvation Free Enthalpies in Water and Hexane
Automated Topology Builder Version 3.0: Prediction of Solvation Free Enthalpies in Water and Hexane Open
The ability of atomic interaction parameters generated using the Automated Topology Builder and Repository version 3.0 (ATB3.0) to predict experimental hydration free enthalpies (Δ Gwater) and solvation free enthalpies in the ap…
View article: Issue Information
Issue Information Open
Analysis is published in 6 issues per year.Institutional subscription prices for 2018 are: Online: US$3,193.00(US), US$3,193.00(Rest of World), €2,062.00(Europe), £1,634.00(UK).Prices are exclusive of tax.Asia-Pacifi c GST
View article: Issue Information
Issue Information Open
Analysis is published in 6 issues per year.Institutional subscription prices for 2018 are: Online: US$3,193.00(US), US$3,193.00(Rest of World), €2,062.00(Europe), £1,634.00(UK).Prices are exclusive of tax.Asia-Pacifi c GST