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Applying Computational Spectroscopy Methods to Raman Spectra of Dicationic, Imidazolium-Based, Ionic Liquids

The journal of physical chemistry. B, 2024-10

2024

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Mechanisms in the Synthesis of S-Alcohols with 1,4-NADH Biomimetic Co-factor N-Benzyl-1,4-dihydronicotinamide using Horse Liver Alcohol Dehydrogenase: A Hybrid Computational Study

Chembiochem : a European journal of chemical biology, 2024-09, p.e202400727

2024

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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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Excitation landscape of the CP43 photosynthetic antenna complex from multiscale simulations

Chemical science (Cambridge), 2024-05, Vol.15 (19), p.7269-7284

2024

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Evidence of a Distinctive Enantioselective Binding Mode for the Photoinduced Radical Cyclization of α-Chloroamides in Ene-Reductases

ACS catalysis, 2023-12, Vol.13 (23), p.15310-15321

2023

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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 for a high pKa of an aspartic acid residue in the active site of CALB by a fully atomistic multiscale approach

Journal of biomolecular structure & dynamics, 2023-07, Vol.41 (11), p.4949-4956

2023

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Mechanism and Dynamics of Photodecarboxylation Catalyzed by Lactate Monooxygenase

Journal of the American Chemical Society, 2023-06, Vol.145 (24), p.13232-13240

2023

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

Angewandte Chemie, 2023-04, Vol.135 (16), p.n/a

2023

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Structural analysis of water networks

Journal of complex networks, 2022-12, Vol.11 (1)

2022

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AIRO Breast Cancer Group Best Clinical Practice 2022 Update

Tumori, 2022-07, Vol.108 (2_suppl), p.1-144

2022

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Photophysical and Computational Insights into Ag(I) Complexation of Porphyrinic Covalent Cages Equipped with Triazoles-Incorporating Linkers

The journal of physical chemistry. B, 2022-05, Vol.126 (18), p.3450-3459

2022

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Hit Expansion of a Noncovalent SARS-CoV‑2 Main Protease Inhibitor

ACS pharmacology & translational science, 2022-04, Vol.5 (4), p.255-265

2022

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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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Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19

Journal of chemical information and modeling, 2020-12, Vol.60 (12)

2020

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Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19

Journal of chemical information and modeling, 2020-12, Vol.60 (12)

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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Fully Atomistic Multiscale Approach for pKa Prediction

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

2020

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Hydration Shell of Antifreeze Proteins: Unveiling the Role of Non-Ice-Binding Surfaces

The journal of physical chemistry. B, 2019-08, Vol.123 (30), p.6474-6480

2019

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Interpretation of Experimental Soret Bands of Porphyrins in Flexible Covalent Cages and in Their Related Ag(I) Fixed Complexes

Journal of physical chemistry. C, 2019-05, Vol.123 (20), p.13094-13103

2019

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A quantitative connection of experimental and simulated folding landscapes by vibrational spectroscopy

Chemical science (Cambridge), 2018-12, Vol.9 (48), p.9002-9011

2018

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A quantitative connection of experimental and simulated folding landscapes by vibrational spectroscopyElectronic supplementary information (ESI) available: Temperature-dependent circular dichroism and FTIR, SVD analysis of the FTIR data, global fitting of thermal melts, Arrhenius plots of observed kinetics, expanded computational methods, the computational distribution of IR intensities, and complete tables of relaxation kinetics of 1619 cm−1, 1634 cm−1, 1661 cm−1 and 1680 cm−1. See DOI: 10.1039

2018-12

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A quantitative connection of experimental and simulated folding landscapes by vibrational spectroscopy† †Electronic supplementary information (ESI) available: Temperature-dependent circular dichroism and FTIR, SVD analysis of the FTIR data, global fitting of thermal melts, Arrhenius plots of observed kinetics, expanded computational methods, the computational distribution of IR intensities, and complete tables of relaxation kinetics of 1619 cm–1, 1634 cm–1, 1661 cm–1 and 1680 cm–1. See DOI: 10.1

Chemical science (Cambridge), 2018-10, Vol.9 (48), p.9002-9011

2018

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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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Applying Computational Spectroscopy Methods to Raman Spectra of Dicationic, Imidazolium-Based, Ionic Liquids

Mechanisms in the Synthesis of S-Alcohols with 1,4-NADH Biomimetic Co-factor N-Benzyl-1,4-dihydronicotinamide using Horse Liver Alcohol Dehydrogenase: A Hybrid Computational Study

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

Excitation landscape of the CP43 photosynthetic antenna complex from multiscale simulations

Evidence of a Distinctive Enantioselective Binding Mode for the Photoinduced Radical Cyclization of α-Chloroamides in Ene-Reductases

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 for a high pKa of an aspartic acid residue in the active site of CALB by a fully atomistic multiscale approach

Mechanism and Dynamics of Photodecarboxylation Catalyzed by Lactate Monooxygenase

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

Structural analysis of water networks

Patterns of Care for Breast Radiotherapy in Italy: Breast IRRadiATA (Italian Repository of Radiotherapy dATA) Feasibility Study

AIRO Breast Cancer Group Best Clinical Practice 2022 Update

Photophysical and Computational Insights into Ag(I) Complexation of Porphyrinic Covalent Cages Equipped with Triazoles-Incorporating Linkers

Hit Expansion of a Noncovalent SARS-CoV‑2 Main Protease Inhibitor

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

Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19

Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19

Fully Atomistic Multiscale Approach for p K a Prediction

Fully Atomistic Multiscale Approach for pKa Prediction

Hydration Shell of Antifreeze Proteins: Unveiling the Role of Non-Ice-Binding Surfaces

Interpretation of Experimental Soret Bands of Porphyrins in Flexible Covalent Cages and in Their Related Ag(I) Fixed Complexes

A quantitative connection of experimental and simulated folding landscapes by vibrational spectroscopy

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

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