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A statistical mechanical model of supercooled water based on minimal clusters of correlated molecules

The Journal of chemical physics, 2023-09, Vol.159 (9)

2023

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Segregation on the nanoscale coupled to liquid water polyamorphism in supercooled aqueous ionic-liquid solution

The Journal of chemical physics, 2021-09, Vol.155 (10), p.104502-104502

2021

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A general statistical mechanical model for fluid system thermodynamics: Application to sub- and super-critical water

The Journal of chemical physics, 2022-01, Vol.156 (4), p.044506-044506

2022

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Essential dynamics: foundation and applications

Wiley interdisciplinary reviews. Computational molecular science, 2012-09, Vol.2 (5), p.762-770

2012

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Alternative Fast and Slow Primary Charge‐Separation Pathways in Photosystem II

Angewandte Chemie (International ed.), 2023-04, Vol.62 (16), p.e202216276-n/a

International ed. in English, 2023

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Tip-Enhanced Infrared Difference-Nanospectroscopy of the Proton Pump Activity of Bacteriorhodopsin in Single Purple Membrane Patches

Nano letters, 2019-05, Vol.19 (5), p.3104-3114

2019

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Length-scale dependence of protein hydration-shell density

Physical chemistry chemical physics : PCCP, 2020-04, Vol.22 (14), p.734-7347

2020

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Plasmon-enhanced circular dichroism spectroscopy of chiral drug solutions

The Journal of chemical physics, 2023-10, Vol.159 (15)

2023

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Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease

Chemical science (Cambridge), 2021-01, Vol.12 (4), p.1513-1527

2021

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Modeling amino-acid side chain infrared spectra: the case of carboxylic residues

Physical chemistry chemical physics : PCCP, 2020, Vol.22 (5), p.38-316

2020

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A computational insight into the relationship between side chain IR line shapes and local environment in fibril-like structures

The Journal of chemical physics, 2021-02, Vol.154 (8), p.084105-084105

2021

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Dynamical fingerprints for probing individual relaxation processes in biomolecular dynamics with simulations and kinetic experiments

Proceedings of the National Academy of Sciences - PNAS, 2011-03, Vol.108 (12), p.4822-4827

2011

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Computational evidence support the hypothesis of neuroglobin also acting as an electron transfer species

Journal of biological inorganic chemistry, 2017-06, Vol.22 (4), p.615-623

2017

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How the Reorganization Free Energy Affects the Reduction Potential of Structurally Homologous Cytochromes

The journal of physical chemistry letters, 2014-05, Vol.5 (9), p.1534-1540

2014

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Subdiffusion in peptides originates from the fractal-like structure of configuration space

Physical review letters, 2008-05, Vol.100 (18), p.188103-188103, Article 188103

2008

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Dehydration-driven solvent exposure of hydrophobic surfaces as a driving force in peptide folding

Proceedings of the National Academy of Sciences - PNAS, 2007-09, Vol.104 (39), p.15230-15235

2007

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Molecular Dynamics Simulation of Sperm Whale Myoglobin: Effects of Mutations and Trapped CO on the Structure and Dynamics of Cavities

Biophysical journal, 2005-07, Vol.89 (1), p.465-474

2005

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Hydrogen-bond driven loop-closure kinetics in unfolded polypeptide chains

PLoS computational biology, 2010-01, Vol.6 (1), p.e1000645-e1000645

2010

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High Water Density at Non-Ice-Binding Surfaces Contributes to the Hyperactivity of Antifreeze Proteins

The journal of physical chemistry letters, 2021-09, Vol.12 (36), p.8777-8783

2021

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Structured pathway across the transition state for peptide folding revealed by molecular dynamics simulations

PLoS computational biology, 2011-09, Vol.7 (9), p.e1002137-e1002137

2011

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Tuning the low-temperature phase behavior of aqueous ionic liquids

Physical chemistry chemical physics : PCCP, 2024-03, Vol.26 (12), p.9741-9753

2024

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Cooperative protein-solvent tuning of proton transfer energetics: carbonic anhydrase as a case study

Physical chemistry chemical physics : PCCP, 2020-09, Vol.22 (35), p.19975-19981

2020

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Fully Atomistic Multiscale Approach for p K a Prediction

The journal of physical chemistry. B, 2020-06, Vol.124 (23), p.4712-4722

2020

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A combined experimental and computational approach for the rationalization of the catalytic activity of lipase B from Candida antarctica in water–organic solvent mixtures

Journal of chemical technology and biotechnology (1986), 2023-10, Vol.98 (10), p.2429-2436

2023

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Evidence of a Thermodynamic Ramp for Hole Hopping to Protect a Redox Enzyme from Oxidative Damage

The journal of physical chemistry letters, 2019-04, Vol.10 (7), p.1450-1456

2019

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A statistical mechanical model of supercooled water based on minimal clusters of correlated molecules

Segregation on the nanoscale coupled to liquid water polyamorphism in supercooled aqueous ionic-liquid solution

A general statistical mechanical model for fluid system thermodynamics: Application to sub- and super-critical water

Essential dynamics: foundation and applications

Alternative Fast and Slow Primary Charge‐Separation Pathways in Photosystem II

Tip-Enhanced Infrared Difference-Nanospectroscopy of the Proton Pump Activity of Bacteriorhodopsin in Single Purple Membrane Patches

Length-scale dependence of protein hydration-shell density

Plasmon-enhanced circular dichroism spectroscopy of chiral drug solutions

Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease

Modeling amino-acid side chain infrared spectra: the case of carboxylic residues

A computational insight into the relationship between side chain IR line shapes and local environment in fibril-like structures

Dynamical fingerprints for probing individual relaxation processes in biomolecular dynamics with simulations and kinetic experiments

Computational evidence support the hypothesis of neuroglobin also acting as an electron transfer species

How the Reorganization Free Energy Affects the Reduction Potential of Structurally Homologous Cytochromes

Subdiffusion in peptides originates from the fractal-like structure of configuration space

Dehydration-driven solvent exposure of hydrophobic surfaces as a driving force in peptide folding

Molecular Dynamics Simulation of Sperm Whale Myoglobin: Effects of Mutations and Trapped CO on the Structure and Dynamics of Cavities

Hydrogen-bond driven loop-closure kinetics in unfolded polypeptide chains

High Water Density at Non-Ice-Binding Surfaces Contributes to the Hyperactivity of Antifreeze Proteins

Structured pathway across the transition state for peptide folding revealed by molecular dynamics simulations

Tuning the low-temperature phase behavior of aqueous ionic liquids

Cooperative protein-solvent tuning of proton transfer energetics: carbonic anhydrase as a case study

Fully Atomistic Multiscale Approach for p K a Prediction

A combined experimental and computational approach for the rationalization of the catalytic activity of lipase B from Candida antarctica in water–organic solvent mixtures

Evidence of a Thermodynamic Ramp for Hole Hopping to Protect a Redox Enzyme from Oxidative Damage

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