Efficient Calculation of Free Energy Differences Associated with Isotopic Substitution Using Path-Integral Molecular Dynamics.
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Quantum delocalization of protons in the hydrogen-bond network of an enzyme active site.Inverse Temperature Dependence of Nuclear Quantum Effects in DNA Base Pairs.Quantum Nuclear Dynamics of Protons within Layered Hydroxides at High PressureKinetic isotope effects and how to describe them.Enzymatic Kinetic Isotope Effects from Path-Integral Free Energy Perturbation Theory.Accelerated path integral methods for atomistic simulations at ultra-low temperatures.A reductionist perspective on quantum statistical mechanics: Coarse-graining of path integrals.Perturbed path integrals in imaginary time: Efficiently modeling nuclear quantum effects in molecules and materials.Direct path integral estimators for isotope fractionation ratios.Modeling quantum nuclei with perturbed path integral molecular dynamics.High order path integrals made easy
P2860
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P2860
Efficient Calculation of Free Energy Differences Associated with Isotopic Substitution Using Path-Integral Molecular Dynamics.
description
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name
Efficient Calculation of Free ...... h-Integral Molecular Dynamics.
@en
Efficient Calculation of Free ...... h-Integral Molecular Dynamics.
@nl
type
label
Efficient Calculation of Free ...... h-Integral Molecular Dynamics.
@en
Efficient Calculation of Free ...... h-Integral Molecular Dynamics.
@nl
prefLabel
Efficient Calculation of Free ...... h-Integral Molecular Dynamics.
@en
Efficient Calculation of Free ...... h-Integral Molecular Dynamics.
@nl
P2093
P50
P356
P1476
Efficient Calculation of Free ...... h-Integral Molecular Dynamics.
@en
P2093
Mark E Tuckerman
Merlin Méheut
Pei-Yang Chen
Zlatko Bačić
P304
P356
10.1021/CT400911M
P577
2014-03-05T00:00:00Z