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Simulating Nuclear and Electronic Quantum Effects in Enzymes

Methods in enzymology, 2016, Vol.577, p.389-418

2016

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Zeidler et al. Reply

Physical review letters, 2012-06, Vol.108 (25), Article 259604

2012

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Quantum Dynamics and Spectroscopy of Ab Initio Liquid Water: The Interplay of Nuclear and Electronic Quantum Effects

The journal of physical chemistry letters, 2017-04, Vol.8 (7), p.1545-1551

2017

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Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges

Chemical reviews, 2016-07, Vol.116 (13), p.7529-7550

2016

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Ring-polymer molecular dynamics: quantum effects in chemical dynamics from classical trajectories in an extended phase space

Annual review of physical chemistry, 2013-01, Vol.64 (1), p.387-413

2013

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Efficient and accurate surface hopping for long time nonadiabatic quantum dynamics

The Journal of chemical physics, 2013-07, Vol.139 (1), p.014104-014104

2013

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Ab initio molecular dynamics with nuclear quantum effects at classical cost: Ring polymer contraction for density functional theory

The Journal of chemical physics, 2016-02, Vol.144 (5), p.054112-054112

2016

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Competing quantum effects in the dynamics of a flexible water model

The Journal of chemical physics, 2009-07, Vol.131 (2), p.024501-024501-11

2009

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Efficient stochastic thermostatting of path integral molecular dynamics

The Journal of chemical physics, 2010-09, Vol.133 (12), p.124104-124104-13

2010

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Efficient methods and practical guidelines for simulating isotope effects

The Journal of chemical physics, 2013-01, Vol.138 (1), p.014112-014112

2013

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Quantum fluctuations and isotope effects in ab initio descriptions of water

The Journal of chemical physics, 2014-09, Vol.141 (10), p.104502-104502

2014

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The Interplay of Structure and Dynamics in the Raman Spectrum of Liquid Water over the Full Frequency and Temperature Range

The journal of physical chemistry letters, 2018-02, Vol.9 (4), p.851-857

2018

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On the advantages of exploiting memory in Markov state models for biomolecular dynamics

The Journal of chemical physics, 2020-07, Vol.153 (1), p.014105-014105

2020

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Quantum delocalization of protons in the hydrogen-bond network of an enzyme active site

Proceedings of the National Academy of Sciences - PNAS, 2014-12, Vol.111 (52), p.18454-18459

2014

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Epidemiology, pathophysiology, and classification of fecal incontinence: state of the science summary for the National Institute of Diabetes and Digestive and Kidney Diseases (NIDDK) workshop

The American journal of gastroenterology, 2015-01, Vol.110 (1), p.127-136

2015

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The Quest for Accurate Liquid Water Properties from First Principles

The journal of physical chemistry letters, 2018-09, Vol.9 (17), p.5009-5016

2018

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Generalized quantum master equations in and out of equilibrium: When can one win?

The Journal of chemical physics, 2016-05, Vol.144 (18), p.184105-184105

2016

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Prevalence and Trends of Urinary Incontinence in Adults in the United States, 2001 to 2008

The Journal of urology, 2011-08, Vol.186 (2), p.589-593

2011

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An efficient ring polymer contraction scheme for imaginary time path integral simulations

The Journal of chemical physics, 2008-07, Vol.129 (2), p.024105-024105-10

2008

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Unraveling quantum mechanical effects in water using isotopic fractionation

Proceedings of the National Academy of Sciences - PNAS, 2012-05, Vol.109 (21), p.7988-7991

2012

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Ozone Inactivation of Norovirus Surrogates on Fresh Produce

Journal of food protection, 2011-05, Vol.74 (5), p.836-839

2011

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A two-directional vibrational probe reveals different electric field orientations in solution and an enzyme active site

Nature chemistry, 2022-08, Vol.14 (8), p.891

2022

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A framework for automated structure elucidation from routine NMR spectra

Chemical science (Cambridge), 2021-12, Vol.12 (46), p.15329-15338

2021

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Quantum kinetic energy and isotope fractionation in aqueous ionic solutions

Physical chemistry chemical physics : PCCP, 2020-05, Vol.22 (19), p.149-1499

2020

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Decoding the spectroscopic features and time scales of aqueous proton defects

The Journal of chemical physics, 2018-06, Vol.148 (22), p.222833-222833

2018

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Simulating Nuclear and Electronic Quantum Effects in Enzymes

Zeidler et al. Reply

Quantum Dynamics and Spectroscopy of Ab Initio Liquid Water: The Interplay of Nuclear and Electronic Quantum Effects

Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges

Ring-polymer molecular dynamics: quantum effects in chemical dynamics from classical trajectories in an extended phase space

Efficient and accurate surface hopping for long time nonadiabatic quantum dynamics

Ab initio molecular dynamics with nuclear quantum effects at classical cost: Ring polymer contraction for density functional theory

Competing quantum effects in the dynamics of a flexible water model

Efficient stochastic thermostatting of path integral molecular dynamics

Efficient methods and practical guidelines for simulating isotope effects

Quantum fluctuations and isotope effects in ab initio descriptions of water

The Interplay of Structure and Dynamics in the Raman Spectrum of Liquid Water over the Full Frequency and Temperature Range

On the advantages of exploiting memory in Markov state models for biomolecular dynamics

Quantum delocalization of protons in the hydrogen-bond network of an enzyme active site

Epidemiology, pathophysiology, and classification of fecal incontinence: state of the science summary for the National Institute of Diabetes and Digestive and Kidney Diseases (NIDDK) workshop

The Quest for Accurate Liquid Water Properties from First Principles

Generalized quantum master equations in and out of equilibrium: When can one win?

Prevalence and Trends of Urinary Incontinence in Adults in the United States, 2001 to 2008

An efficient ring polymer contraction scheme for imaginary time path integral simulations

Unraveling quantum mechanical effects in water using isotopic fractionation

Ozone Inactivation of Norovirus Surrogates on Fresh Produce

A two-directional vibrational probe reveals different electric field orientations in solution and an enzyme active site

A framework for automated structure elucidation from routine NMR spectra

Quantum kinetic energy and isotope fractionation in aqueous ionic solutions

Decoding the spectroscopic features and time scales of aqueous proton defects

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