Lista de obras - Juyong Lee - Dominio Público Uruguay

A benchmark study of machine learning methods for molecular electronic transition: Tree‐based ensemble learning versus graph neural network

artículo científico publicado en 2022

A statistical rescoring scheme for protein-ligand docking: Consideration of entropic effect.

artículo científico publicado en 2008

AK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using an Ensemble of 3D-Convolutional Neural Networks

artículo científico publicado en 2020

AK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using the Ensemble of 3D-Convolutional Neural Network

scholarly article published 23 March 2020

Absolute binding free energies for octa-acids and guests in SAMPL5 : Evaluating binding free energies for octa-acid and guest complexes in the SAMPL5 blind challenge.

artículo científico publicado en 2016

Absolute binding free energy calculations of CBClip host-guest systems in the SAMPL5 blind challenge.

artículo científico publicado en 2016

Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and pK a corrections

artículo científico publicado en 2016

Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge

scientific article published on 30 August 2016

Community-based network study of protein-carbohydrate interactions in plant lectins using glycan array data

artículo científico publicado en 2014

Computational scheme for pH-dependent binding free energy calculation with explicit solvent

artículo científico publicado en 2015

Constant pH Molecular Dynamics in Explicit Solvent with Enveloping Distribution Sampling and Hamiltonian Exchange

artículo científico publicado en 2014

Cooperativity and specificity of Cys2His2 zinc finger protein-DNA interactions: a molecular dynamics simulation study

artículo científico publicado en 2010

De novo protein structure prediction by dynamic fragment assembly and conformational space annealing ⬇️

artículo científico publicado el 20 de mayo de 2011

Enhancing constant-pH simulation in explicit solvent with a two-dimensional replica exchange method.

artículo científico publicado en 2015

Exploring the Folding Mechanism of Small Proteins GB1 and LB1

scientific article published on 23 May 2019

Finding multiple reaction pathways via global optimization of action

artículo científico publicado en 2017

Global organization of a binding site network gives insight into evolution and structure-function relationships of proteins

artículo científico publicado en 2017

Hidden information revealed by optimal community structure from a protein-complex bipartite network improves protein function prediction

artículo científico publicado en 2013

Inverse Resolution Limit of Partition Density and Detecting Overlapping Communities by Link-Surprise

artículo científico publicado en 2017

LigDockCSA: protein-ligand docking using conformational space annealing.

artículo científico publicado en 2011

Modularity optimization by conformational space annealing

artículo científico publicado en 2012

MolFinder: an evolutionary algorithm for the global optimization of molecular properties and the extensive exploration of chemical space using SMILES

artículo científico publicado en 2021

Origin of pKa Shifts of Internal Lysine Residues in SNase Studied Via Equal-Molar VMMS Simulations in Explicit Water.

artículo científico publicado en 2016

Prediction of Molecular Electronic Transitions Using Random Forests

artículo científico publicado en 2020

Protein Loop Structure Prediction Using Conformational Space Annealing.

artículo científico publicado en 2017

Protein p<i>K</i><sub>a</sub> Prediction by Tree-Based Machine Learning

artículo científico publicado en 2022

Protein structure modeling for CASP10 by multiple layers of global optimization.

artículo científico publicado en 2013

Random forest-based protein model quality assessment (RFMQA) using structural features and potential energy terms

artículo científico publicado en 2014

Sigma-RF: prediction of the variability of spatial restraints in template-based modeling by random forest.

artículo científico publicado en 2015

Template based protein structure modeling by global optimization in CASP11.

artículo científico publicado en 2015

The Atomistic Mechanism of Conformational Transition of Adenylate Kinase Investigated by Lorentzian Structure-Based Potential

artículo científico publicado en 2015

Transition between B-DNA and Z-DNA: free energy landscape for the B-Z junction propagation

artículo científico publicado en 2010

What stabilizes close arginine pairing in proteins?

artículo científico publicado en 2013

Lista de obras de Juyong Lee

A benchmark study of machine learning methods for molecular electronic transition: Tree‐based ensemble learning versus graph neural network

A statistical rescoring scheme for protein-ligand docking: Consideration of entropic effect.

AK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using an Ensemble of 3D-Convolutional Neural Networks

AK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using the Ensemble of 3D-Convolutional Neural Network

Absolute binding free energies for octa-acids and guests in SAMPL5 : Evaluating binding free energies for octa-acid and guest complexes in the SAMPL5 blind challenge.

Absolute binding free energy calculations of CBClip host-guest systems in the SAMPL5 blind challenge.

Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and pK a corrections

Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge

Community-based network study of protein-carbohydrate interactions in plant lectins using glycan array data

Computational scheme for pH-dependent binding free energy calculation with explicit solvent

Constant pH Molecular Dynamics in Explicit Solvent with Enveloping Distribution Sampling and Hamiltonian Exchange

Cooperativity and specificity of Cys2His2 zinc finger protein-DNA interactions: a molecular dynamics simulation study

De novo protein structure prediction by dynamic fragment assembly and conformational space annealing ⬇️

Enhancing constant-pH simulation in explicit solvent with a two-dimensional replica exchange method.

Exploring the Folding Mechanism of Small Proteins GB1 and LB1

Finding multiple reaction pathways via global optimization of action

Global organization of a binding site network gives insight into evolution and structure-function relationships of proteins

Hidden information revealed by optimal community structure from a protein-complex bipartite network improves protein function prediction

Inverse Resolution Limit of Partition Density and Detecting Overlapping Communities by Link-Surprise

LigDockCSA: protein-ligand docking using conformational space annealing.

Modularity optimization by conformational space annealing

MolFinder: an evolutionary algorithm for the global optimization of molecular properties and the extensive exploration of chemical space using SMILES

Origin of pKa Shifts of Internal Lysine Residues in SNase Studied Via Equal-Molar VMMS Simulations in Explicit Water.

Prediction of Molecular Electronic Transitions Using Random Forests

Protein Loop Structure Prediction Using Conformational Space Annealing.

Protein p<i>K</i><sub>a</sub> Prediction by Tree-Based Machine Learning

Protein structure modeling for CASP10 by multiple layers of global optimization.

Random forest-based protein model quality assessment (RFMQA) using structural features and potential energy terms

Sigma-RF: prediction of the variability of spatial restraints in template-based modeling by random forest.

Template based protein structure modeling by global optimization in CASP11.

The Atomistic Mechanism of Conformational Transition of Adenylate Kinase Investigated by Lorentzian Structure-Based Potential

Transition between B-DNA and Z-DNA: free energy landscape for the B-Z junction propagation

What stabilizes close arginine pairing in proteins?