Predicting hydration free energies with a hybrid QM/MM approach: an evaluation of implicit and explicit solvation models in SAMPL4
about
Constant pH Molecular Dynamics in Explicit Solvent with Enveloping Distribution Sampling and Hamiltonian ExchangeCorrecting for the free energy costs of bond or angle constraints in molecular dynamics simulationsComputational scheme for pH-dependent binding free energy calculation with explicit solvent.Converging ligand-binding free energies obtained with free-energy perturbations at the quantum mechanical level.Computation of Hydration Free Energies Using the Multiple Environment Single System Quantum Mechanical/Molecular Mechanical Method.Bayesian Model Averaging for Ensemble-Based Estimates of Solvation-Free Energies.Toward polarizable AMOEBA thermodynamics at fixed charge efficiency using a dual force field approach: application to organic crystals.Partition coefficients for the SAMPL5 challenge using transfer free energies.Blinded predictions of host-guest standard free energies of binding in the SAMPL5 challenge.An efficient protocol for obtaining accurate hydration free energies using quantum chemistry and reweighting from molecular dynamics simulationsPerformance of the SMD and SM8 models for predicting solvation free energy of neutral solutes in methanol, dimethyl sulfoxide and acetonitrile.Breaking the polar-nonpolar division in solvation free energy prediction.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.Computing converged free energy differences between levels of theory via nonequilibrium work methods: Challenges and opportunities.Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and pK a corrections.Cluster expansion of the solvation free energy difference: Systematic improvements in the solvation of single ions.Molecular thermodynamics of metabolism: hydration quantities and the equation-of-state approach.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
P2860
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P2860
Predicting hydration free energies with a hybrid QM/MM approach: an evaluation of implicit and explicit solvation models in SAMPL4
description
2014 nî lūn-bûn
@nan
2014 թուականի Փետրուարին հրատարակուած գիտական յօդուած
@hyw
2014 թվականի փետրվարին հրատարակված գիտական հոդված
@hy
2014年の論文
@ja
2014年論文
@yue
2014年論文
@zh-hant
2014年論文
@zh-hk
2014年論文
@zh-mo
2014年論文
@zh-tw
2014年论文
@wuu
name
Predicting hydration free ener ...... cit solvation models in SAMPL4
@ast
Predicting hydration free ener ...... cit solvation models in SAMPL4
@en
Predicting hydration free ener ...... cit solvation models in SAMPL4
@nl
type
label
Predicting hydration free ener ...... cit solvation models in SAMPL4
@ast
Predicting hydration free ener ...... cit solvation models in SAMPL4
@en
Predicting hydration free ener ...... cit solvation models in SAMPL4
@nl
prefLabel
Predicting hydration free ener ...... cit solvation models in SAMPL4
@ast
Predicting hydration free ener ...... cit solvation models in SAMPL4
@en
Predicting hydration free ener ...... cit solvation models in SAMPL4
@nl
P2860
P50
P1476
Predicting hydration free ener ...... cit solvation models in SAMPL4
@en
P2093
Bernard R Brooks
P2860
P2888
P304
P356
10.1007/S10822-014-9708-4
P577
2014-02-07T00:00:00Z