Lista de obras - Ian R Gould - Dominio Público Uruguay

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

artículo científico publicado en 2015

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

artículo científico publicado en 2020

A combined QM and MM investigation into guanine quadruplexes.

artículo científico publicado en 2005

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

artículo científico publicado en 2019

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

artículo científico publicado en 2010

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

artículo científico publicado en 2008

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

artículo científico publicado en 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

artículo científico publicado en 2009

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

artículo científico publicado en 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

artículo científico publicado en 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.

artículo científico publicado en 2009

Effect of adiabaticity on electron dynamics in zinc myoglobin

artículo científico publicado en 2005

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

artículo científico publicado en 2003

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

artículo científico publicado en 2011

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

artículo científico publicado en 2006

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

artículo científico publicado en 2015

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

artículo científico publicado en 2016

Lipid14: The Amber Lipid Force Field.

artículo científico publicado en 2014

Lipid21: Complex Lipid Membrane Simulations with AMBER

artículo científico publicado en 2022

Mechanism of Photoinduced Triplet Intermolecular Hydrogen Transfer between Cycloxydim and Chlorothalonil

artículo científico publicado en 2018

Molecular dynamics simulations of LysRS: an asymmetric state.

artículo científico publicado en 2006

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

artículo científico publicado en 2016

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

artículo científico publicado en 2007

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

artículo científico publicado en 2016

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

artículo científico publicado en 2006

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

artículo científico publicado en 2008

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

artículo científico publicado en 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

Lista de obras de 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.

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