Lista de obras - Jonathan D. Hirst - Dominio Público Uruguay

A Machine Learning Protocol for Predicting Protein Infrared Spectra

artículo científico publicado en 2020

A sequential molecular mechanics/quantum mechanics study of the electronic spectra of amides.

artículo científico publicado en 2004

Accelerating electrostatic pair methods on graphical processing units to study molecules in supercritical carbon dioxide.

artículo científico publicado en 2014

Application of non-parametric regression to quantitative structure-activity relationships.

artículo científico publicado en 2002

Assembly pathway of a designed alpha-helical protein fiber.

artículo científico publicado en 2010

Atomistic Details of Chymotrypsin Conformational Changes upon Adsorption on Silica

artículo científico publicado en 2018

Automated alphabet reduction for protein datasets.

artículo científico publicado en 2009

Automatic structure classification of small proteins using random forest.

artículo científico publicado en 2010

Calculating the fluorescence of 5-hydroxytryptophan in proteins.

artículo científico publicado en 2009

Calculation of partition functions and free energies of a binary mixture using the energy partitioning method: application to carbon dioxide and methane.

artículo científico publicado en 2012

Calculations of protein circular dichroism from first principles.

artículo científico publicado en 2004

Calculations on the electronic excited states of ureas and oligoureas

artículo científico publicado en 2007

Charge-transfer transitions in protein circular dichroism calculations.

artículo científico publicado en 2006

Charge-transfer transitions in the vacuum-ultraviolet of protein circular dichroism spectra

artículo científico publicado en 2008

Circular and linear dichroism of proteins.

artículo científico publicado en 2007

Conformation and dynamics of the three-helix bundle UBA domain of p62 from experiment and simulation

artículo científico publicado en 2008

Contemporary QSAR classifiers compared.

artículo científico publicado en 2007

Cooperativity and site selectivity in the ileal lipid binding protein

artículo científico publicado en 2013

Di-8-ANEPPS emission spectra in phospholipid/cholesterol membranes: a theoretical study.

artículo científico publicado en 2011

DichroCalc--circular and linear dichroism online

artículo científico publicado en 2009

Do active site conformations of small ligands correspond to low free-energy solution structures?

scientific article published on 01 November 1998

Dynamics of chemical bond: general discussion

artículo científico publicado en 2015

Effects of ulapualide A and synthetic macrolide analogues on actin dynamics and gene regulation.

artículo científico publicado en 2007

Electronic structure and circular dichroism spectroscopy of naphthalenediimide nanotubes.

artículo científico publicado en 2009

Examining the role of protein structural dynamics in drug resistance in Mycobacterium tuberculosis

artículo científico publicado en 2017

Exploring phase-transfer catalysis with molecular dynamics and 3D/4D quantitative structure-selectivity relationships

artículo científico publicado en 2005

Exploring protein structural dissimilarity to facilitate structure classification

artículo científico publicado en 2009

First principles predictions of thermophysical properties of refrigerant mixtures.

artículo científico publicado en 2011

First-principles calculations of protein circular dichroism in the far-ultraviolet and beyond.

artículo científico publicado en 2006

First-principles calculations of protein circular dichroism in the near ultraviolet.

artículo científico publicado en 2004

Flow linear dichroism of some prototypical proteins.

artículo científico publicado en 2009

Gibbs ensemble Monte Carlo simulations of binary mixtures of methane, difluoromethane, and carbon dioxide

artículo científico publicado en 2010

Helicity, circular dichroism and molecular dynamics of proteins

artículo científico publicado en 1994

Impact of the Conformational Variability of Oligopeptides on the Computational Prediction of Their CD Spectra

scientific article published on 25 July 2019

Inhibition of the tyrosine kinase, Syk, analyzed by stepwise nonparametric regression

artículo científico publicado en 2005

Interpretable correlation descriptors for quantitativestructure-activity relationships

artículo científico publicado en 2009

Lattice models of peptide aggregation: evaluation of conformational search algorithms.

artículo científico publicado en 2005

Local and Global Dynamics: general discussion

artículo científico publicado en 2015

Machine learning in virtual screening.

artículo científico publicado en 2009

Microscopic structure of liquid 1-1-1-2-tetrafluoroethane (R134a) from Monte Carlo simulation

artículo científico publicado en 2010

Modeling the Absorption Spectrum of Tryptophan in Proteins

artículo científico publicado en 2005

Modeling the amide I bands of small peptides

scientific article published on 01 July 2006

Modeling the infrared and circular dichroism spectroscopy of a bridged cyclic diamide

artículo científico publicado en 2011

Molecular Dynamics Simulations Using Graphics Processing Units.

artículo científico publicado en 2011

Molecular docking and QSAR of aplyronine A and analogues: potent inhibitors of actin

artículo científico publicado en 2009

Molecular dynamics simulations and in silico peptide ligand screening of the Elk-1 ETS domain.

artículo científico publicado en 2011

Molecular dynamics simulations of isolated helices of myoglobin

artículo científico publicado en 1995

Molecular simulation of the binary mixture of 1-1-1-2-tetrafluoroethane and carbon dioxide.

artículo científico publicado en 2011

Molecular simulations and visualization: introduction and overview

artículo científico publicado en 2014

Nonlinear quantitative structure-activity relationship for the inhibition of dihydrofolate reductase by pyrimidines.

artículo científico publicado en 1996

Nonparametric regression applied to quantitative structure-activity relationships

artículo científico publicado en 2000

On the stability of CoMFA models

scientific article published on 01 July 2004

Population dynamics simulations of functional model proteins

artículo científico publicado en 2005

Predicting protein secondary structure by cascade-correlation neural networks

artículo científico publicado en 2004

Predicting β-turns and their types using predicted backbone dihedral angles and secondary structures ⬇️

artículo científico publicado el 31 de julio de 2010

Prediction of backbone dihedral angles and protein secondary structure using support vector machines

artículo científico publicado en 2009

Prediction of glycosylation sites using random forests

artículo científico publicado en 2008

Prediction of recursive convex hull class assignments for protein residues.

artículo científico publicado en 2008

ProCKSI: a decision support system for Protein (structure) Comparison, Knowledge, Similarity and Information

artículo científico publicado en 2007

Protein secondary structure prediction with dihedral angles

artículo científico publicado en 2005

Quantitative first principles calculations of protein circular dichroism in the near-ultraviolet

artículo científico publicado en 2017

Quantitative structure-activity relationships by neural networks and inductive logic programming. I. The inhibition of dihydrofolate reductase by pyrimidines.

artículo científico publicado en 1994

Quantitative structure-activity relationships by neural networks and inductive logic programming. II. The inhibition of dihydrofolate reductase by triazines

artículo científico publicado en 1994

Quantum chemical calculations of tryptophan → heme electron and excitation energy transfer rates in myoglobin.

artículo científico publicado en 2017

Rapid calculation of partition functions and free energies of fluids

artículo científico publicado en 2011

Short Hydrogen Bonds, Circular Dichroism, and Over-Estimates of Peptide Helicity We thank BBSRC for financial support (grant 42/B1524)

Similarity by compression.

artículo científico publicado en 2007

Stabilizing interactions between aromatic and basic side chains in alpha-helical peptides and proteins. Tyrosine effects on helix circular dichroism

artículo científico publicado en 2002

Statistical analysis of unlabeled point sets: comparing molecules in chemoinformatics

artículo científico publicado en 2007

Stereoselective disulfide formation stabilizes the local peptide conformation in nisin mimics

artículo científico publicado en 2010

Structural insights into the two sequential folding transition states of the PB1 domain of NBR1 from Φ value analysis and biased molecular dynamics simulations.

artículo científico publicado en 2010

Studying biomacromolecules with two-dimensional infrared spectroscopy.

artículo científico publicado en 2013

Supervised machine learning algorithms for protein structure classification.

artículo científico publicado en 2009

TMACC: interpretable correlation descriptors for quantitative structure-activity relationships.

artículo científico publicado en 2007

The JMGM/MGMS graphics prize

artículo científico publicado en 2010

The evolutionary landscape of functional model proteins

scientific article published on 01 September 1999

The structural determinants of macrolide-actin binding: in silico insights.

artículo científico publicado en 2007

Theoretical studies of time-resolved spectroscopy of protein folding.

artículo científico publicado en 2003

Time and Space resolved Methods: general discussion.

artículo científico publicado en 2015

Time resolved transient circular dichroism spectroscopy using synchrotron natural polarization

artículo científico publicado en 2019

Topical perspectives

artículo científico publicado en 2010

Vibrational Spectroscopic Map, Vibrational Spectroscopy, and Intermolecular Interaction

artículo científico publicado en 2020

Vibronic structure in the far-UV electronic circular dichroism spectra of proteins

artículo científico publicado en 2015

Water order profiles on phospholipid/cholesterol membrane bilayer surfaces

artículo científico publicado en 2011

Lista de obras de Jonathan D. Hirst

A Machine Learning Protocol for Predicting Protein Infrared Spectra

A sequential molecular mechanics/quantum mechanics study of the electronic spectra of amides.

Accelerating electrostatic pair methods on graphical processing units to study molecules in supercritical carbon dioxide.

Application of non-parametric regression to quantitative structure-activity relationships.

Assembly pathway of a designed alpha-helical protein fiber.

Atomistic Details of Chymotrypsin Conformational Changes upon Adsorption on Silica

Automated alphabet reduction for protein datasets.

Automatic structure classification of small proteins using random forest.

Calculating the fluorescence of 5-hydroxytryptophan in proteins.

Calculation of partition functions and free energies of a binary mixture using the energy partitioning method: application to carbon dioxide and methane.

Calculations of protein circular dichroism from first principles.

Calculations on the electronic excited states of ureas and oligoureas

Charge-transfer transitions in protein circular dichroism calculations.

Charge-transfer transitions in the vacuum-ultraviolet of protein circular dichroism spectra

Circular and linear dichroism of proteins.

Conformation and dynamics of the three-helix bundle UBA domain of p62 from experiment and simulation

Contemporary QSAR classifiers compared.

Cooperativity and site selectivity in the ileal lipid binding protein

Di-8-ANEPPS emission spectra in phospholipid/cholesterol membranes: a theoretical study.

DichroCalc--circular and linear dichroism online

Do active site conformations of small ligands correspond to low free-energy solution structures?

Dynamics of chemical bond: general discussion

Effects of ulapualide A and synthetic macrolide analogues on actin dynamics and gene regulation.

Electronic structure and circular dichroism spectroscopy of naphthalenediimide nanotubes.

Examining the role of protein structural dynamics in drug resistance in Mycobacterium tuberculosis

Exploring phase-transfer catalysis with molecular dynamics and 3D/4D quantitative structure-selectivity relationships

Exploring protein structural dissimilarity to facilitate structure classification

First principles predictions of thermophysical properties of refrigerant mixtures.

First-principles calculations of protein circular dichroism in the far-ultraviolet and beyond.

First-principles calculations of protein circular dichroism in the near ultraviolet.

Flow linear dichroism of some prototypical proteins.

Gibbs ensemble Monte Carlo simulations of binary mixtures of methane, difluoromethane, and carbon dioxide

Helicity, circular dichroism and molecular dynamics of proteins

Impact of the Conformational Variability of Oligopeptides on the Computational Prediction of Their CD Spectra

Inhibition of the tyrosine kinase, Syk, analyzed by stepwise nonparametric regression

Interpretable correlation descriptors for quantitativestructure-activity relationships

Lattice models of peptide aggregation: evaluation of conformational search algorithms.

Local and Global Dynamics: general discussion

Machine learning in virtual screening.

Microscopic structure of liquid 1-1-1-2-tetrafluoroethane (R134a) from Monte Carlo simulation

Modeling the Absorption Spectrum of Tryptophan in Proteins

Modeling the amide I bands of small peptides

Modeling the infrared and circular dichroism spectroscopy of a bridged cyclic diamide

Molecular Dynamics Simulations Using Graphics Processing Units.

Molecular docking and QSAR of aplyronine A and analogues: potent inhibitors of actin

Molecular dynamics simulations and in silico peptide ligand screening of the Elk-1 ETS domain.

Molecular dynamics simulations of isolated helices of myoglobin

Molecular simulation of the binary mixture of 1-1-1-2-tetrafluoroethane and carbon dioxide.

Molecular simulations and visualization: introduction and overview

Nonlinear quantitative structure-activity relationship for the inhibition of dihydrofolate reductase by pyrimidines.

Nonparametric regression applied to quantitative structure-activity relationships

On the stability of CoMFA models

Population dynamics simulations of functional model proteins

Predicting protein secondary structure by cascade-correlation neural networks

Predicting β-turns and their types using predicted backbone dihedral angles and secondary structures ⬇️

Prediction of backbone dihedral angles and protein secondary structure using support vector machines

Prediction of glycosylation sites using random forests

Prediction of recursive convex hull class assignments for protein residues.

ProCKSI: a decision support system for Protein (structure) Comparison, Knowledge, Similarity and Information

Protein secondary structure prediction with dihedral angles

Quantitative first principles calculations of protein circular dichroism in the near-ultraviolet

Quantitative structure-activity relationships by neural networks and inductive logic programming. I. The inhibition of dihydrofolate reductase by pyrimidines.

Quantitative structure-activity relationships by neural networks and inductive logic programming. II. The inhibition of dihydrofolate reductase by triazines

Quantum chemical calculations of tryptophan → heme electron and excitation energy transfer rates in myoglobin.

Rapid calculation of partition functions and free energies of fluids

Short Hydrogen Bonds, Circular Dichroism, and Over-Estimates of Peptide Helicity We thank BBSRC for financial support (grant 42/B1524)

Similarity by compression.

Stabilizing interactions between aromatic and basic side chains in alpha-helical peptides and proteins. Tyrosine effects on helix circular dichroism

Statistical analysis of unlabeled point sets: comparing molecules in chemoinformatics

Stereoselective disulfide formation stabilizes the local peptide conformation in nisin mimics

Structural insights into the two sequential folding transition states of the PB1 domain of NBR1 from Φ value analysis and biased molecular dynamics simulations.

Studying biomacromolecules with two-dimensional infrared spectroscopy.

Supervised machine learning algorithms for protein structure classification.

TMACC: interpretable correlation descriptors for quantitative structure-activity relationships.

The JMGM/MGMS graphics prize

The evolutionary landscape of functional model proteins

The structural determinants of macrolide-actin binding: in silico insights.

Theoretical studies of time-resolved spectroscopy of protein folding.

Time and Space resolved Methods: general discussion.