List of works - Ian R Gould

A Parameterization of Cholesterol for Mixed Lipid Bilayer Simulation within the Amber Lipid14 Force Field.

scientific article published on 11 September 2015

A TDDFT investigation of the Photosystem II reaction center: Insights into the precursors to charge separation

scientific article published on 03 August 2020

A combined QM and MM investigation into guanine quadruplexes.

scientific article published in October 2005

A computational study of Anthracyclines interacting with lipid bilayers: Correlation of membrane insertion rates, orientation effects and localisation with cytotoxicity

scientific article published in Scientific Reports

A theoretical investigation of inositol 1,3,4,5-tetrakisphosphate.

scientific article

Ab initio computational study of positron emission tomography ligands interacting with lipid molecule for the prediction of nonspecific binding.

scientific article published in November 2008

All-atom lipid bilayer self-assembly with the AMBER and CHARMM lipid force fields.

scientific article published on March 2015

Assessment of standard force field models against high-quality ab initio potential curves for prototypes of pi-pi, CH/pi, and SH/pi interactions

scientific article published in November 2009

Biological and biomedical applications of two-dimensional vibrational spectroscopy: proteomics, imaging, and structural analysis.

scientific article published on September 2009

Comparing experimental and computational alanine scanning techniques for probing a prototypical protein–protein interaction

scientific article published on 23 July 2010

Comparison of basis set effects and the performance of ab initio and DFT methods for probing equilibrium fluctuations

scientific article published on 01 January 2007

Correlated ab initio quantum chemical calculations of di- and trisaccharide conformations

scientific article published on 01 September 2007

Detection of complex formation and determination of intermolecular geometry through electrical anharmonic coupling of molecular vibrations using electron-vibration-vibration two-dimensional infrared spectroscopy.

scientific article published on 22 July 2009

Effect of adiabaticity on electron dynamics in zinc myoglobin

scientific article published on 01 March 2005

Functional asymmetry in the lysyl-tRNA synthetase explored by molecular dynamics, free energy calculations and experiment

scientific article

Further evaluation of quantum chemical methods for the prediction of non-specific binding of positron emission tomography tracers.

scientific article

Glyoxylate as a backbone linkage for a prebiotic ancestor of RNA.

scientific article

Imaging phase separation in model lipid membranes through the use of BODIPY based molecular rotors

scientific article published on 01 July 2015

Imaging plasma membrane phase behaviour in live cells using a thiophene-based molecular rotor.

scientific article published on 24 October 2016

Lipid14: The Amber Lipid Force Field.

scientific article

Lipid21: Complex Lipid Membrane Simulations with AMBER

scientific article published on 03 February 2022

Mechanism of Photoinduced Triplet Intermolecular Hydrogen Transfer between Cycloxydim and Chlorothalonil

scientific article published on 20 April 2018

Molecular dynamics simulations of LysRS: an asymmetric state.

scientific article published in March 2006

Molecular dynamics studies on the DNA-binding process of ERG.

scientific article

Optical fingerprinting of peptides using two-dimensional infrared spectroscopy: proof of principle.

scientific article published on 13 November 2007

Potential for the detection of molecular complexes and determination of interaction geometry by 2DIR: Application to protein sciences ⬇️

scientific article published on 01 January 2011

Simulation of lipid bilayer self-assembly using all-atom lipid force fields

scientific article published on April 2016

Structural characterization of the 1-butyl-3-methylimidazolium chloride ion pair using ab initio methods.

scientific article published in February 2006

Structure and dynamics of phospholipid bilayers using recently developed general all-atom force fields.

scientific article published in January 2008

Troponin structure: its modulation by Ca(2+) and phosphorylation studied by molecular dynamics simulations.

scientific article published on 14 July 2016

Understanding the relative affinity and specificity of the pleckstrin homology domain of protein kinase B for inositol phosphates

scientific article published on 25 November 2011

List of works by Ian R Gould

A Parameterization of Cholesterol for Mixed Lipid Bilayer Simulation within the Amber Lipid14 Force Field.

A TDDFT investigation of the Photosystem II reaction center: Insights into the precursors to charge separation

A combined QM and MM investigation into guanine quadruplexes.

A computational study of Anthracyclines interacting with lipid bilayers: Correlation of membrane insertion rates, orientation effects and localisation with cytotoxicity

A theoretical investigation of inositol 1,3,4,5-tetrakisphosphate.

Ab initio computational study of positron emission tomography ligands interacting with lipid molecule for the prediction of nonspecific binding.

All-atom lipid bilayer self-assembly with the AMBER and CHARMM lipid force fields.

Assessment of standard force field models against high-quality ab initio potential curves for prototypes of pi-pi, CH/pi, and SH/pi interactions

Biological and biomedical applications of two-dimensional vibrational spectroscopy: proteomics, imaging, and structural analysis.

Comparing experimental and computational alanine scanning techniques for probing a prototypical protein–protein interaction

Comparison of basis set effects and the performance of ab initio and DFT methods for probing equilibrium fluctuations

Correlated ab initio quantum chemical calculations of di- and trisaccharide conformations

Detection of complex formation and determination of intermolecular geometry through electrical anharmonic coupling of molecular vibrations using electron-vibration-vibration two-dimensional infrared spectroscopy.

Effect of adiabaticity on electron dynamics in zinc myoglobin

Functional asymmetry in the lysyl-tRNA synthetase explored by molecular dynamics, free energy calculations and experiment

Further evaluation of quantum chemical methods for the prediction of non-specific binding of positron emission tomography tracers.

Glyoxylate as a backbone linkage for a prebiotic ancestor of RNA.

Imaging phase separation in model lipid membranes through the use of BODIPY based molecular rotors

Imaging plasma membrane phase behaviour in live cells using a thiophene-based molecular rotor.

Lipid14: The Amber Lipid Force Field.

Lipid21: Complex Lipid Membrane Simulations with AMBER

Mechanism of Photoinduced Triplet Intermolecular Hydrogen Transfer between Cycloxydim and Chlorothalonil

Molecular dynamics simulations of LysRS: an asymmetric state.

Molecular dynamics studies on the DNA-binding process of ERG.

Optical fingerprinting of peptides using two-dimensional infrared spectroscopy: proof of principle.

Potential for the detection of molecular complexes and determination of interaction geometry by 2DIR: Application to protein sciences ⬇️

Simulation of lipid bilayer self-assembly using all-atom lipid force fields

Structural characterization of the 1-butyl-3-methylimidazolium chloride ion pair using ab initio methods.

Structure and dynamics of phospholipid bilayers using recently developed general all-atom force fields.

Troponin structure: its modulation by Ca(2+) and phosphorylation studied by molecular dynamics simulations.

Understanding the relative affinity and specificity of the pleckstrin homology domain of protein kinase B for inositol phosphates