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Molecular dynamics simulation of aluminium binding to amyloid-β and its effect on peptide structure

PloS one, 2019-06, Vol.14 (6), p.e0217992-e0217992

2019

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Ligand field molecular dynamics simulation of Pt(II)-phenanthroline binding to N-terminal fragment of amyloid-β peptide

PloS one, 2018-03, Vol.13 (3), p.e0193668-e0193668

2018

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Calculation of Raman optical activity spectra for vibrational analysis

Analyst (London), 2015-05, Vol.14 (9), p.2944-2956

2015

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QM/MM description of platinum–DNA interactions: comparison of binding and DNA distortion of five drugs

RSC advances, 2013-01, Vol.3 (12), p.4066-4073

2013

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Molecular dynamics simulations of copper binding to amyloid-β Glu22 mutants

Heliyon, 2020-01, Vol.6 (1), p.e03071-e03071, Article e03071

2020

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Modulation of Stacking Interactions by Transition-Metal Coordination: Ab Initio Benchmark Studies

Chemistry : a European journal, 2010-05, Vol.16 (18), p.5391-5399

2010

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Quantitative detection of codeine in human plasma using surface-enhanced Raman scattering via adaptation of the isotopic labelling principle

Analyst (London), 2017-04, Vol.142 (7), p.1099-1105

2017

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Molecular dynamics simulation on the effect of transition metal binding to the N-terminal fragment of amyloid-β

Journal of biomolecular structure & dynamics, 2019-11, Vol.37 (17), p.4590-4600

2019

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Solution Structure of Mannobioses Unravelled by Means of Raman Optical Activity

Chemphyschem, 2019-03, Vol.20 (5), p.695-705

2019

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Metal Binding to Amyloid‑β1–42: A Ligand Field Molecular Dynamics Study

ACS chemical neuroscience, 2018-11, Vol.9 (11), p.2795-2806

2018

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The Raman optical activity of β-D-xylose: where experiment and computation meet

Physical chemistry chemical physics : PCCP, 2015-09, Vol.17 (34), p.21799-21809

2015

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Replica exchange molecular dynamics simulation of the coordination of Pt(ii)-Phenanthroline to amyloid-β

RSC advances, 2019-10, Vol.9 (60), p.35089-35097

2019

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Benchmarking of copper(II) LFMM parameters for studying amyloid-β peptides

Journal of biomolecular structure & dynamics, 2018-04, Vol.36 (5), p.1145-1153

2018

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Conformational dynamics of carbohydrates: Raman optical activity of D-glucuronic acid and N-acetyl-D-glucosamine using a combined molecular dynamics and quantum chemical approach

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (8), p.6016-6027

2015

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Computational evidence for structural consequences of kiteplatin damage on DNA

Journal of biological inorganic chemistry, 2015-01, Vol.20 (1), p.35-48

2015

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Optically Active Vibrational Spectroscopy of α‐Aminoisobutyric Acid Foldamers in Organic Solvents and Phospholipid Bilayers

Chemistry : a European journal, 2018-07, Vol.24 (37), p.9399-9408

2018

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Distinguishing Epimers Through Raman Optical Activity

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-03, Vol.120 (11), p.1908-1916

2016

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Density Functional Theory Studies of Interactions of Ruthenium–Arene Complexes with Base Pair Steps

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-10, Vol.115 (41), p.11293-11302

2011

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Metal Binding to Amyloid-β 1-42 : A Ligand Field Molecular Dynamics Study

ACS chemical neuroscience, 2018-11, Vol.9 (11), p.2795-2806

2018

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Towards improved quantitative analysis using surface-enhanced Raman scattering incorporating internal isotope labelling

Analytical methods, 2017-01, Vol.9 (47), p.6636-6644

2017

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DNA fragment conformations in adducts with Kiteplatin

Dalton transactions : an international journal of inorganic chemistry, 2015-02, Vol.44 (8), p.3544-3556

2015

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Molecular dynamics simulation of aluminium binding to amyloid-[beta] and its effect on peptide structure

PloS one, 2019-06, Vol.14 (6), p.e0217992

2019

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Quantitative detection of codeine in human plasma using surface-enhanced Raman scattering via adaptation of the isotopic labelling principleElectronic supplementary information (ESI) available. See DOI: 10.1039/c7an00193b

2017-03

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The Raman optical activity of β-d-xylose: where experiment and computation meetElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp02969d

2015-08

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Conformational dynamics of carbohydrates: Raman optical activity of d-glucuronic acid and N-acetyl-d-glucosamine using a combined molecular dynamics and quantum chemical approachElectronic supplementary information (ESI) available: Calculated ROA spectra for the 4 individual GlcNAc conformers using the OPTALL and OPTGlcNAc approaches. See DOI: 10.1039/c4cp05517a

2015-02

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Molecular dynamics simulation of aluminium binding to amyloid-β and its effect on peptide structure

Ligand field molecular dynamics simulation of Pt(II)-phenanthroline binding to N-terminal fragment of amyloid-β peptide

Calculation of Raman optical activity spectra for vibrational analysis

QM/MM description of platinum–DNA interactions: comparison of binding and DNA distortion of five drugs

Molecular dynamics simulations of copper binding to amyloid-β Glu22 mutants

Modulation of Stacking Interactions by Transition-Metal Coordination: Ab Initio Benchmark Studies

Quantitative detection of codeine in human plasma using surface-enhanced Raman scattering via adaptation of the isotopic labelling principle

Molecular dynamics simulation on the effect of transition metal binding to the N-terminal fragment of amyloid-β

Solution Structure of Mannobioses Unravelled by Means of Raman Optical Activity

Metal Binding to Amyloid‑β1–42: A Ligand Field Molecular Dynamics Study

The Raman optical activity of β-D-xylose: where experiment and computation meet

Replica exchange molecular dynamics simulation of the coordination of Pt(ii)-Phenanthroline to amyloid-β

Benchmarking of copper(II) LFMM parameters for studying amyloid-β peptides

Conformational dynamics of carbohydrates: Raman optical activity of D-glucuronic acid and N-acetyl-D-glucosamine using a combined molecular dynamics and quantum chemical approach

Computational evidence for structural consequences of kiteplatin damage on DNA

Optically Active Vibrational Spectroscopy of α‐Aminoisobutyric Acid Foldamers in Organic Solvents and Phospholipid Bilayers

Distinguishing Epimers Through Raman Optical Activity

Density Functional Theory Studies of Interactions of Ruthenium–Arene Complexes with Base Pair Steps

Metal Binding to Amyloid-β 1-42 : A Ligand Field Molecular Dynamics Study

Towards improved quantitative analysis using surface-enhanced Raman scattering incorporating internal isotope labelling

DNA fragment conformations in adducts with Kiteplatin

Molecular dynamics simulation of aluminium binding to amyloid-[beta] and its effect on peptide structure

Quantitative detection of codeine in human plasma using surface-enhanced Raman scattering via adaptation of the isotopic labelling principleElectronic supplementary information (ESI) available. See DOI: 10.1039/c7an00193b

The Raman optical activity of β-d-xylose: where experiment and computation meetElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp02969d

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