All Outputs (71)

Vibronic structure in the far-UV electronic circular dichroism spectra of proteins (2015)
Journal Article

The Franck–Condon effect is considered and the vibrational structure of the πnbπ* transition of the peptide backbone is incorporated into matrix method calculations of the electronic circular dichroism (CD) spectra of proteins in the far-ultraviolet.... Read More about Vibronic structure in the far-UV electronic circular dichroism spectra of proteins.

Molecular simulations and visualization: introduction and overview (2014)
Journal Article
Hirst, J., Glowacki, D., & Baaden, M. (2014). Molecular simulations and visualization: introduction and overview. Faraday Discussions, 169, https://doi.org/10.1039/C4FD90024C

Here we provide an introduction and overview of current progress in the field of molecular simulation and visualization, touching on the following topics: (1) virtual and augmented reality for immersive molecular simulations; (2) advanced visualizati... Read More about Molecular simulations and visualization: introduction and overview.

New CHARMM force field parameters for dehydrated amino acid residues, the key to lantibiotic molecular dynamics simulations (2014)
Journal Article
Turpin, E. R., Mulholland, S., Teale, A. M., Bonev, B. B., & Hirst, J. D. (2014). New CHARMM force field parameters for dehydrated amino acid residues, the key to lantibiotic molecular dynamics simulations. RSC Advances, 4(89), 48621-48631. https://doi.org/10.1039/c4ra09897h

Lantibiotics are an important class of naturally occurring antimicrobial peptides containing unusual dehydrated amino acid residues. In order to enable molecular dynamics simulations of lantibiotics, we have developed empirical force field parameters... Read More about New CHARMM force field parameters for dehydrated amino acid residues, the key to lantibiotic molecular dynamics simulations.

Accelerating electrostatic pair methods on graphical processing units to study molecules in supercritical carbon dioxide (2014)
Journal Article
Baker, J., & Hirst, J. (2014). Accelerating electrostatic pair methods on graphical processing units to study molecules in supercritical carbon dioxide. Faraday Discussions, 169, https://doi.org/10.1039/C4FD00012A

Traditionally, electrostatic interactions are modelled using Ewald techniques, which provide a good approximation, but are poorly suited to GPU architectures. We use the GPU versions of the LAMMPS MD package to implement and assess the Wolf summation... Read More about Accelerating electrostatic pair methods on graphical processing units to study molecules in supercritical carbon dioxide.

A theoretical study of the activity in Rh-catalyzed hydroformylation: the origin of the enhanced activity of the π-acceptor phosphinine ligand (2014)
Journal Article
Aguado-Ullate, S., Baker, J., González-González, V., Müller, C., Hirst, J., & Carbó, J. J. (2014). A theoretical study of the activity in Rh-catalyzed hydroformylation: the origin of the enhanced activity of the π-acceptor phosphinine ligand. Catalysis Science and Technology, 4, https://doi.org/10.1039/C3CY00956D

The factors governing the activity in Rh-catalyzed hydroformylation were investigated using a set of computational tools. We performed DFT calculations on the phosphinine- modified Rh catalyst [HRh(CO)3(PC5H2R3)] and compared it to the phosphane-modi... Read More about A theoretical study of the activity in Rh-catalyzed hydroformylation: the origin of the enhanced activity of the π-acceptor phosphinine ligand.

Molecular dynamics simulations and in silico peptide ligand screening of the Elk-1 ETS domain (2011)
Journal Article
Hussain, A., Shaw, P., & Hirst, J. (2011). Molecular dynamics simulations and in silico peptide ligand screening of the Elk-1 ETS domain. Journal of Cheminformatics, 3(49), https://doi.org/10.1186/1758-2946-3-49

Background: The Elk-1 transcription factor is a member of a group of proteins called ternary complex factors, which serve as a paradigm for gene regulation in response to extracellular signals. Its deregulation has been linked
to multiple human dise... Read More about Molecular dynamics simulations and in silico peptide ligand screening of the Elk-1 ETS domain.

Molecular dynamics simulations using graphics processing units (2011)
Journal Article
Baker, J., & Hirst, J. (2011). Molecular dynamics simulations using graphics processing units. Molecular Informatics, 30(6-7), https://doi.org/10.1002/minf.201100042

It is increasingly easy to develop software that exploits Graphics Processing Units (GPUs). The molecular dynamics simulation community has embraced this recent opportunity. Herein, we outline the current approaches that exploit this technology. In t... Read More about Molecular dynamics simulations using graphics processing units.

First principles predictions of thermophysical properties of refrigerant mixtures (2011)
Journal Article
Oakley, M. T., Hainam, D., Hirst, J., & Wheatley, R. J. (2011). First principles predictions of thermophysical properties of refrigerant mixtures. Journal of Chemical Physics, 134, https://doi.org/10.1063/1.3567308

We present pair potentials for fluorinated methanes and their dimers with CO2 based on ab initio potential energy surfaces. These potentials reproduce the experimental second virial coefficients of the pure fluorinated methanes and their mixtures wit... Read More about First principles predictions of thermophysical properties of refrigerant mixtures.

Predicting beta-turns and their types using predicted backbone dihedral angles and secondary structures (2010)
Journal Article
Kountouris, P., & Hirst, J. D. (2010). Predicting beta-turns and their types using predicted backbone dihedral angles and secondary structures. BMC Bioinformatics, 11, Article 407. https://doi.org/10.1186/1471-2105-11-407

Background

β-turns are secondary structure elements usually classified as coil. Their prediction is important, because of their role in protein folding and their frequent occurrence in protein chains.

Results

We have developed a novel method... Read More about Predicting beta-turns and their types using predicted backbone dihedral angles and secondary structures.

Predicting β-turns and their types using predicted backbone dihedral angles and secondary structures (2010)
Journal Article
Kountouris, P., & Hirst, J. (2010). Predicting β-turns and their types using predicted backbone dihedral angles and secondary structures. BMC Bioinformatics, 11,

Background: β-turns are secondary structure elements usually classified as coil. Their prediction is important, because of their role in protein folding and their frequent occurrence in protein chains.

Results: We have developed a novel method tha... Read More about Predicting β-turns and their types using predicted backbone dihedral angles and secondary structures.

Exploring protein structural dissimilarity to facilitate structure classification (2009)
Journal Article
Jain, P., & Hirst, J. (2009). Exploring protein structural dissimilarity to facilitate structure classification. BMC Structural Biology, 9, https://doi.org/10.1186/1472-6807-9-60

Background: Classification of newly resolved protein structures is important in understanding their architectural, evolutionary and functional relatedness to known protein structures. Among various efforts to improve the database of Structural Classi... Read More about Exploring protein structural dissimilarity to facilitate structure classification.