Computation of Hydration Free Energies Using the Multiple Environment Single System Quantum Mechanical/Molecular Mechanical Method.
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An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches.Toward polarizable AMOEBA thermodynamics at fixed charge efficiency using a dual force field approach: application to organic crystals.An efficient protocol for obtaining accurate hydration free energies using quantum chemistry and reweighting from molecular dynamics simulationsIsotropic periodic sum for multipole interactions and a vector relation for calculation of the Cartesian multipole tensor.Quantum Chemical Analyses of BH4- and BH3 OH- Hydride Transfers to CO2 in Aqueous Solution with Potentials of Mean Force.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.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
Computation of Hydration Free Energies Using the Multiple Environment Single System Quantum Mechanical/Molecular Mechanical Method.
description
2015 nî lūn-bûn
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2015年の論文
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2015年学术文章
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name
Computation of Hydration Free ...... l/Molecular Mechanical Method.
@en
Computation of Hydration Free ...... l/Molecular Mechanical Method.
@nl
type
label
Computation of Hydration Free ...... l/Molecular Mechanical Method.
@en
Computation of Hydration Free ...... l/Molecular Mechanical Method.
@nl
prefLabel
Computation of Hydration Free ...... l/Molecular Mechanical Method.
@en
Computation of Hydration Free ...... l/Molecular Mechanical Method.
@nl
P2093
P2860
P50
P356
P1476
Computation of Hydration Free ...... l/Molecular Mechanical Method.
@en
P2093
Andrew C Simmonett
Benjamin T Miller
Bernard R Brooks
H Lee Woodcock
P2860
P304
P356
10.1021/ACS.JCTC.5B00874
P577
2015-11-23T00:00:00Z