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Allosteric Control of Naphthalene Diimide Encapsulation and Electron Transfer in Porphyrin Containers: Photophysical Studies and Molecular Dynamics Simulation

Chemistry : a European journal, 2020-12, Vol.26 (72), p.17514-17524

2020

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Tyrosine absorption spectroscopy: Backbone protonation effects on the side chain electronic properties

Journal of computational chemistry, 2018-08, Vol.39 (22), p.1747-1756

2018

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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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Early prediction of spinodal-like relaxation events in supercooled liquid water

The Journal of chemical physics, 2024-07, Vol.161 (3)

2024

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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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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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Surface Packing Determines the Redox Potential Shift of Cytochrome c Adsorbed on Gold

Journal of the American Chemical Society, 2014-09, Vol.136 (37), p.12929-12937

2014

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Intermolecular Photoinduced Electron Transfer in Biosystems: Impact of Conformational Transitions and Multiple Channels on Kinetics

ChemPhotoChem, 2024-07, Vol.8 (7), p.n/a

2024

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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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A Theoretical Reappraisal of Polylysine in the Investigation of Secondary Structure Sensitivity of Infrared Spectra

The journal of physical chemistry. B, 2012-03, Vol.116 (10), p.3353-3360

2012

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Parallel folding pathways of Fip35 WW domain explained by infrared spectra and their computer simulation

FEBS letters, 2017-10, Vol.591 (20), p.3265-3275

2017

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New Insight into the IR-Spectra/Structure Relationship in Amyloid Fibrils: A Theoretical Study on a Prion Peptide

Journal of the American Chemical Society, 2011-08, Vol.133 (30), p.11414-11417

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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Computational investigation of the electron transfer complex between neuroglobin and cytochrome c

Supramolecular chemistry, 2017-11, Vol.29 (11), p.846-852

2017

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Analysis of Infrared Spectra of β-Hairpin Peptides As Derived from Molecular Dynamics Simulations

The journal of physical chemistry. B, 2011-10, Vol.115 (41), p.11872-11878

2011

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The Interaction between Amyloid Prefibrillar Oligomers of Salmon Calcitonin and a Lipid-Raft Model: Molecular Mechanisms Leading to Membrane Damage, Ca2+-Influx and Neurotoxicity

Biomolecules (Basel, Switzerland), 2019-12, Vol.10 (1), p.58

2019

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Structure of the lipodepsipeptide syringomycin E in phospholipids and sodium dodecylsulphate micelle studied by circular dichroism, NMR spectroscopy and molecular dynamics

Biochimica et biophysica acta, 2011-09, Vol.1808 (9), p.2102-2110

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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Calcitonin Forms Oligomeric Pore-Like Structures in Lipid Membranes

Biophysical journal, 2006-09, Vol.91 (6), p.2275-2281

2006

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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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A dynamical approach to non-adiabatic electron transfers at the bio-inorganic interface

Physical chemistry chemical physics : PCCP, 2016-04, Vol.18 (15), p.1538-1549

2016

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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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Low- and high-density forms of liquid water revealed by a new medium-range order descriptor

Journal of molecular liquids, 2022-06, Vol.355, p.118922, Article 118922

2022

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Allosteric Control of Naphthalene Diimide Encapsulation and Electron Transfer in Porphyrin Containers: Photophysical Studies and Molecular Dynamics Simulation

Tyrosine absorption spectroscopy: Backbone protonation effects on the side chain electronic properties

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

Early prediction of spinodal-like relaxation events in supercooled liquid water

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

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

Surface Packing Determines the Redox Potential Shift of Cytochrome c Adsorbed on Gold

Intermolecular Photoinduced Electron Transfer in Biosystems: Impact of Conformational Transitions and Multiple Channels on Kinetics

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

A Theoretical Reappraisal of Polylysine in the Investigation of Secondary Structure Sensitivity of Infrared Spectra

Parallel folding pathways of Fip35 WW domain explained by infrared spectra and their computer simulation

New Insight into the IR-Spectra/Structure Relationship in Amyloid Fibrils: A Theoretical Study on a Prion Peptide

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

Computational investigation of the electron transfer complex between neuroglobin and cytochrome c

Analysis of Infrared Spectra of β-Hairpin Peptides As Derived from Molecular Dynamics Simulations

The Interaction between Amyloid Prefibrillar Oligomers of Salmon Calcitonin and a Lipid-Raft Model: Molecular Mechanisms Leading to Membrane Damage, Ca2+-Influx and Neurotoxicity

Structure of the lipodepsipeptide syringomycin E in phospholipids and sodium dodecylsulphate micelle studied by circular dichroism, NMR spectroscopy and molecular dynamics

Tuning the low-temperature phase behavior of aqueous ionic liquids

Calcitonin Forms Oligomeric Pore-Like Structures in Lipid Membranes

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

A dynamical approach to non-adiabatic electron transfers at the bio-inorganic interface

Fully Atomistic Multiscale Approach for p K a Prediction

Low- and high-density forms of liquid water revealed by a new medium-range order descriptor

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