Lista de obras - Daniel J Cole - Dominio Público Uruguay

A machine learning based intramolecular potential for a flexible organic molecule

scientific article published on 21 September 2020

Absolute Free Energy of Binding Calculations for Macrophage Migration Inhibitory Factor in Complex with a Druglike Inhibitor

scientific article published on 07 October 2019

An open-source molecular builder and free energy preparation workflow

artículo científico publicado en 2022

Applications of large-scale density functional theory in biology.

artículo científico publicado en 2016

Challenges for large scale simulation: general discussion

scientific article published on 23 November 2020

Computation of protein-ligand binding free energies using quantum mechanical bespoke force fields

scientific article published on 27 February 2019

Computationally-guided optimization of small-molecule inhibitors of the Aurora A kinase-TPX2 protein-protein interaction

artículo científico publicado en 2017

Constrained geometric dynamics of the Fenna-Matthews-Olson complex: the role of correlated motion in reducing uncertainty in excitation energy transfer ⬇️

artículo científico publicado en 2014

Constrained geometric simulation of the nicotinic acetylcholine receptor

artículo científico publicado en 2014

Development and Validation of the Quantum Mechanical Bespoke Protein Force Field

artículo científico publicado en 2019

Development of a classical force field for the oxidized Si surface: application to hydrophilic wafer bonding

scientific article published on 01 November 2007

Distance dependent photoacoustics revealed through DNA nanostructures.

artículo científico publicado en 2017

Electrostatic considerations affecting the calculated HOMO–LUMO gap in protein molecules

scientific article published on 07 March 2013

Enhanced Monte Carlo Sampling through Replica Exchange with Solute Tempering

artículo científico publicado en 2014

Evidence of Correlated Static Disorder in the Fenna-Matthews-Olson Complex.

artículo científico publicado en 2017

Harmonic Force Constants for Molecular Mechanics Force Fields via Hessian Matrix Projection.

artículo científico publicado en 2017

Impact of intracellular domain flexibility upon properties of activated human 5-HT3 receptors.

artículo científico publicado en 2014

Interrogation of the protein-protein interactions between human BRCA2 BRC repeats and RAD51 reveals atomistic determinants of affinity

artículo científico publicado en 2011

Large-Scale Density Functional Theory Transition State Searching in Enzymes

scientific article published on 09 October 2014

Ligand Discrimination in Myoglobin from Linear-Scaling DFT+U

artículo científico publicado en 2012

Modeling Molecular Emitters in Organic Light-Emitting Diodes with the Quantum Mechanical Bespoke Force Field

artículo científico publicado en 2021

Modelling flexible protein-ligand binding in p38α MAP kinase using the QUBE force field

artículo científico publicado en 2019

Natural bond orbital analysis in the ONETEP code: Applications to large protein systems ⬇️

artículo científico publicado el 15 de octubre de 2012

Nonlinear network model analysis of vibrational energy transfer and localisation in the Fenna-Matthews-Olson complex

artículo científico publicado en 2016

Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization at Scale

artículo científico publicado en 2022

QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics

scientific article published on 22 February 2019

Renormalization of myoglobin-ligand binding energetics by quantum many-body effects ⬇️

artículo científico publicado en 2014

Residue Geometry Networks: A Rigidity-Based Approach to the Amino Acid Network and Evolutionary Rate Analysis

artículo científico publicado en 2016

Riemannian geometry and molecular similarity I: spectrum of the Laplacian

artículo científico publicado en 2024

Static Disorder in Excitation Energies of the Fenna-Matthews-Olson Protein: Structure-Based Theory Meets Experiment

artículo científico publicado en 2020

The future of force fields in computer-aided drug design

scientific article published on 23 September 2019

Toward Ab Initio Optical Spectroscopy of the Fenna-Matthews-Olson Complex.

artículo científico publicado en 2013

Water structuring and collagen adsorption at hydrophilic and hydrophobic silicon surfaces

artículo científico publicado en 2009

Lista de obras de Daniel J Cole

A machine learning based intramolecular potential for a flexible organic molecule

Absolute Free Energy of Binding Calculations for Macrophage Migration Inhibitory Factor in Complex with a Druglike Inhibitor

An open-source molecular builder and free energy preparation workflow

Applications of large-scale density functional theory in biology.

Challenges for large scale simulation: general discussion

Computation of protein-ligand binding free energies using quantum mechanical bespoke force fields

Computationally-guided optimization of small-molecule inhibitors of the Aurora A kinase-TPX2 protein-protein interaction

Constrained geometric dynamics of the Fenna-Matthews-Olson complex: the role of correlated motion in reducing uncertainty in excitation energy transfer ⬇️

Constrained geometric simulation of the nicotinic acetylcholine receptor

Development and Validation of the Quantum Mechanical Bespoke Protein Force Field

Development of a classical force field for the oxidized Si surface: application to hydrophilic wafer bonding

Distance dependent photoacoustics revealed through DNA nanostructures.

Electrostatic considerations affecting the calculated HOMO–LUMO gap in protein molecules

Enhanced Monte Carlo Sampling through Replica Exchange with Solute Tempering

Evidence of Correlated Static Disorder in the Fenna-Matthews-Olson Complex.

Harmonic Force Constants for Molecular Mechanics Force Fields via Hessian Matrix Projection.

Impact of intracellular domain flexibility upon properties of activated human 5-HT3 receptors.

Interrogation of the protein-protein interactions between human BRCA2 BRC repeats and RAD51 reveals atomistic determinants of affinity

Large-Scale Density Functional Theory Transition State Searching in Enzymes

Ligand Discrimination in Myoglobin from Linear-Scaling DFT+U

Modeling Molecular Emitters in Organic Light-Emitting Diodes with the Quantum Mechanical Bespoke Force Field

Modelling flexible protein-ligand binding in p38α MAP kinase using the QUBE force field

Natural bond orbital analysis in the ONETEP code: Applications to large protein systems ⬇️

Nonlinear network model analysis of vibrational energy transfer and localisation in the Fenna-Matthews-Olson complex

Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization at Scale

QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics

Renormalization of myoglobin-ligand binding energetics by quantum many-body effects ⬇️

Residue Geometry Networks: A Rigidity-Based Approach to the Amino Acid Network and Evolutionary Rate Analysis

Riemannian geometry and molecular similarity I: spectrum of the Laplacian

Static Disorder in Excitation Energies of the Fenna-Matthews-Olson Protein: Structure-Based Theory Meets Experiment

The future of force fields in computer-aided drug design

Toward Ab Initio Optical Spectroscopy of the Fenna-Matthews-Olson Complex.

Water structuring and collagen adsorption at hydrophilic and hydrophobic silicon surfaces