The input files provided in this dataset are used to run molecular dynamics simulations of protein-peptide complexes for absolute binding enthalpies calculation using the direct method.Süleyman Selim Çınaroğlu thanks The Ministry of National Education of The Republic of Türkiye for student sponsorship (YLSY scholarship)
The accurate prediction of protein–protein complex geometries is of major importance to ultimately m...
We describe a methodology to calculate the relative free energies of protein-peptide complex formati...
The constants of binding of five peptide analogs to the active site of the HIV-1 aspartic-protease a...
The input files provided in this dataset are used to run molecular dynamics simulations of protein-p...
The input files provided in this dataset are used to run molecular dynamics simulations of protein-p...
The input files provided in this dataset are used to run molecular dynamics simulations of protein-p...
The input files provided in this dataset are used to run molecular dynamics simulations of protein-p...
The input files provided in this dataset are used to run molecular dynamics simulations of protein-p...
ABSTRACT: The potential for reliably predicting relative binding enthalpies, ΔΔE, from a direct meth...
AbstractWe have studied protein–ligand interactions by molecular dynamics simulations using software...
The potential for reliably predicting relative binding enthalpies, ΔΔ<i>E</i>, from a direct method ...
Computing binding energies of protein-ligand complexes including their enthalpy and entropy terms by...
Computing binding energies of protein-ligand complexes including their enthalpy and entropy terms by...
Experimental dissociation constants and calculated binding energies of different protein complexes w...
The prediction of the binding affinity between a protein and ligands is one of the most challenging ...
The accurate prediction of protein–protein complex geometries is of major importance to ultimately m...
We describe a methodology to calculate the relative free energies of protein-peptide complex formati...
The constants of binding of five peptide analogs to the active site of the HIV-1 aspartic-protease a...
The input files provided in this dataset are used to run molecular dynamics simulations of protein-p...
The input files provided in this dataset are used to run molecular dynamics simulations of protein-p...
The input files provided in this dataset are used to run molecular dynamics simulations of protein-p...
The input files provided in this dataset are used to run molecular dynamics simulations of protein-p...
The input files provided in this dataset are used to run molecular dynamics simulations of protein-p...
ABSTRACT: The potential for reliably predicting relative binding enthalpies, ΔΔE, from a direct meth...
AbstractWe have studied protein–ligand interactions by molecular dynamics simulations using software...
The potential for reliably predicting relative binding enthalpies, ΔΔ<i>E</i>, from a direct method ...
Computing binding energies of protein-ligand complexes including their enthalpy and entropy terms by...
Computing binding energies of protein-ligand complexes including their enthalpy and entropy terms by...
Experimental dissociation constants and calculated binding energies of different protein complexes w...
The prediction of the binding affinity between a protein and ligands is one of the most challenging ...
The accurate prediction of protein–protein complex geometries is of major importance to ultimately m...
We describe a methodology to calculate the relative free energies of protein-peptide complex formati...
The constants of binding of five peptide analogs to the active site of the HIV-1 aspartic-protease a...
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