Hydration free energies of amino acids: why side chain analog data are not enough.
about
Randomizing the unfolded state of peptides (and proteins) by nearest neighbor interactions between unlike residues.Predicting hydration free energies with a hybrid QM/MM approach: an evaluation of implicit and explicit solvation models in SAMPL4Correcting for the free energy costs of bond or angle constraints in molecular dynamics simulationsWatAA: Atlas of Protein Hydration. Exploring synergies between data mining and ab initio calculations.Absolute hydration free energies of blocked amino acids: implications for protein solvation and stability.New solvation free energy function comprising intermolecular solvation and intramolecular self-solvation terms.Predicting binding affinities of host-guest systems in the SAMPL3 blind challenge: the performance of relative free energy calculationsSolvation free energy of the peptide group: its model dependence and implications for the additive-transfer free-energy model of protein stabilityCharacterizing hydrophobicity of amino acid side chains in a protein environment via measuring contact angle of a water nanodroplet on planar peptide network.Importance of Hydrophilic Hydration and Intramolecular Interactions in the Thermodynamics of Helix-Coil Transition and Helix-Helix Assembly in a Deca-Alanine Peptide.Conditional solvation thermodynamics of isoleucine in model peptides and the limitations of the group-transfer modelFragment-based error estimation in biomolecular modeling.Solvation thermodynamics of amino acid side chains on a short peptide backbone.Enthalpic and Entropic Contributions to HydrophobicityProbing the Action of Chemical Denaturant on an Intrinsically Disordered Protein by Simulation and Experiment.An efficient protocol for obtaining accurate hydration free energies using quantum chemistry and reweighting from molecular dynamics simulationsAbsolute binding-free energies between standard RNA/DNA nucleobases and amino-acid sidechain analogs in different environments.Solvation free energies for periodic surfaces: comparison of implicit and explicit solvation models.Efficiency of alchemical free energy simulations. I. A practical comparison of the exponential formula, thermodynamic integration, and Bennett's acceptance ratio method.Non-Boltzmann sampling and Bennett's acceptance ratio method: how to profit from bending the rules.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 challengeHydration Free Energies in the FreeSolv Database Calculated with Polarized Iterative Hirshfeld Charges
P2860
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P2860
Hydration free energies of amino acids: why side chain analog data are not enough.
description
2009 nî lūn-bûn
@nan
2009 թուականի Յուլիսին հրատարակուած գիտական յօդուած
@hyw
2009 թվականի հուլիսին հրատարակված գիտական հոդված
@hy
2009年の論文
@ja
2009年論文
@yue
2009年論文
@zh-hant
2009年論文
@zh-hk
2009年論文
@zh-mo
2009年論文
@zh-tw
2009年论文
@wuu
name
Hydration free energies of amino acids: why side chain analog data are not enough.
@ast
Hydration free energies of amino acids: why side chain analog data are not enough.
@en
type
label
Hydration free energies of amino acids: why side chain analog data are not enough.
@ast
Hydration free energies of amino acids: why side chain analog data are not enough.
@en
prefLabel
Hydration free energies of amino acids: why side chain analog data are not enough.
@ast
Hydration free energies of amino acids: why side chain analog data are not enough.
@en
P356
P1476
Hydration free energies of amino acids: why side chain analog data are not enough.
@en
P304
P356
10.1021/JP902638Y
P407
P577
2009-07-01T00:00:00Z