Studies on the structure and conformational flexibility of secondary structures in amyloid beta — a quantum chemical study

Charge-Induced Secondary Structure Transformation of Amyloid-Derived Dipeptide Assemblies from β-Sheet to α-Helix

(2018) Ruirui Xing et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Recognition of trans and gauche phenylethylamine conformers in the active site of human monoamine oxidase B: A MD-simulation and DFT studies

(2018) Subrata Dasgupta et al.   Computational and Theoretical Chemistry

Unfavorable regions in the ramachandran plot: Is it really steric hindrance? The interacting quantum atoms perspective

(2017) Peter I. Maxwell et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

The solvent (water) and metal effects on HOMO-LUMO gaps of guanine base pair: A computational study

(2017) Ayhan Üngördü et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

EGCG inhibits the oligomerization of amyloid beta (16-22) hexamer: Theoretical studies

(2017) Son Tung Ngo et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Effect of mutation on Aβ 1-42 -Heme complex in aggregation mechanism: Alzheimer’s disease

(2017) Subramaniam Boopathi et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

The influence of solvent on conformational properties of peptides with Aib residue—a DFT study

(2017) Roksana Wałęsa et al.   JOURNAL OF MOLECULAR MODELING

Analyzing Amyloid Beta Aggregates with a Combinatorial Fluorescent Molecular Sensor

(2017) Joydev Hatai et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Replica exchange molecular dynamics study of the amyloid beta (11–40) trimer penetrating a membrane

(2017) Son Tung Ngo et al.   RSC Advances

A new structural arrangement in proteins involving lysine NH3 + group and carbonyl

(2017) Olga N. Rogacheva et al.   Scientific Reports

Amyloid-β-Secondary Structure Distribution in Cerebrospinal Fluid and Blood Measured by an Immuno-Infrared-Sensor: A Biomarker Candidate for Alzheimer’s Disease

(2016) Andreas Nabers et al.   ANALYTICAL CHEMISTRY

Structural differences between amyloid beta oligomers

(2016) Leonid Breydo et al.   BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS

Monomer Dynamics of Alzheimer Peptides and Kinetic Control of Early Aggregation in Alzheimer's Disease

(2016) Srabasti Acharya et al.   CHEMPHYSCHEM

Amyloid Beta (Aβ) Peptide and Factors that Play Important Roles in Alzheimer’s Disease

(2016) Elaheh Jamasbi et al.   CURRENT MEDICINAL CHEMISTRY

A critical concentration of N-terminal pyroglutamylated amyloid beta drives the misfolding of Ab1-42 into more toxic aggregates

(2016) Denise Galante et al.   INTERNATIONAL JOURNAL OF BIOCHEMISTRY & CELL BIOLOGY

Conformational changes of Aβ (1–42) monomers in different solvents

(2016) Myeongsang Lee et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Structural and Mechanical Properties of Amyloid Beta Fibrils: A Combined Experimental and Theoretical Approach

(2016) Thomas J. Paul et al.   Journal of Physical Chemistry Letters

Toward a Rational Design of Highly Folded Peptide Cation Conformations. 3D Gas-Phase Ion Structures and Ion Mobility Characterization

(2016) Robert Pepin et al.   JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY

Infrared Probe Technique Reveals a Millipede-like Structure for Aβ(8–28) Amyloid Fibril

(2016) Yachao Gao et al.   LANGMUIR

Fe2+binding on amyloid β-peptide promotes aggregation

(2016) Subramaniam Boopathi et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Diabetic Risk Factors Promote Islet Amyloid Polypeptide Misfolding by a Common, Membrane-mediated Mechanism

(2016) Alan K. Okada et al.   Scientific Reports

Distinct Role of Hydration Water in Protein Misfolding and Aggregation Revealed by Fluctuating Thermodynamics Analysis

(2015) Song-Ho Chong et al.   ACCOUNTS OF CHEMICAL RESEARCH

Function and toxicity of amyloid beta and recent therapeutic interventions targeting amyloid beta in Alzheimer's disease

(2015) K. Rajasekhar et al.   CHEMICAL COMMUNICATIONS

An infrared sensor analysing label-free the secondary structure of the Abeta peptide in presence of complex fluids

(2015) Andreas Nabers et al.   Journal of Biophotonics

Gas Phase Detection of the NH–P Hydrogen Bond and Importance of Secondary Interactions

(2015) Kristian H. Møller et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Extracting Infrared Spectra of Protein Secondary Structures Using a Library of Protein Spectra and the Ramachandran Plot

(2015) James V. Coe et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Electronic Transport via Homopeptides: The Role of Side Chains and Secondary Structure

(2015) Lior Sepunaru et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Study on the inter- and intra-peptide salt-bridge mechanism of Aβ23–28 oligomer interaction with small molecules: QM/MM method

(2015) Subramaniam Boopathi et al.   Molecular BioSystems

Peptoid nanosheets exhibit a new secondary-structure motif

(2015) Ranjan V. Mannige et al.   NATURE

Nanomechanics and intermolecular forces of amyloid revealed by four-dimensional electron microscopy

(2015) Anthony W. P. Fitzpatrick et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Conformational changes in amyloid-beta (12–28) alloforms studied using action-FRET, IMS and molecular dynamics simulations

(2015) Steven Daly et al.   Chemical Science

Interaction of aquated form of ruthenium(III) anticancer complexes with normal and mismatch base pairs: A density functional theoretical study

(2015) Dharitri Das et al.   Computational and Theoretical Chemistry

3D Structures and Redox Potentials of Cu2+–Aβ(1–16) Complexes at Different pH: A Computational Study

(2014) Jorge Alí-Torres et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular Dynamics Investigations of the α-Helix to β-Barrel Conformational Transformation in the RfaH Transcription Factor

(2014) Jeevan B. GC et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Zn2+ Effect on Structure and Residual Hydrophobicity of Amyloid β-Peptide Monomers

(2014) Hu Shi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Effects of Macromolecular Crowding on Amyloid Beta (16–22) Aggregation Using Coarse-Grained Simulations

(2014) David C. Latshaw et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Amyloid-Beta: A Crucial Factor in Alzheimer's Disease

(2014) Saeed Sadigh-Eteghad et al.   MEDICAL PRINCIPLES AND PRACTICE

The amyloid state and its association with protein misfolding diseases

(2014) Tuomas P. J. Knowles et al.   NATURE REVIEWS MOLECULAR CELL BIOLOGY

Role of zinc and copper metal ions in amyloid β-peptides Aβ1–40 and Aβ1–42 aggregation

(2014) Subramaniam Boopathi et al.   RSC Advances

Newer mixed ligand Schiff base complexes from aquo-N-(2′-hydroxy acetophenone) glycinatocopper(II) as synthon: DFT, antimicrobial activity and molecular docking study

(2013) Harun A.R. Pramanik et al.   JOURNAL OF MOLECULAR STRUCTURE

Infrared, Vibrational Circular Dichroism, and Raman Spectral Simulations for β-Sheet Structures with Various Isotopic Labels, Interstrand, and Stacking Arrangements Using Density Functional Theory

(2013) William R. W. Welch et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Ramachandran Plot for Alanine Dipeptide as Determined from Raman Optical Activity

(2013) Václav Parchaňský et al.   Journal of Physical Chemistry Letters

A partially folded structure of amyloid-beta(1–40) in an aqueous environment

(2011) Subramanian Vivekanandan et al.   BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS

Nanomechanics of functional and pathological amyloid materials

(2011) Tuomas P. J. Knowles et al.   Nature Nanotechnology

Molecular mechanisms of neurodegeneration in Alzheimer's disease

(2010) L. Crews et al.   HUMAN MOLECULAR GENETICS

DFT study of H-bonds in the peptide secondary structures: The backbone–side-chain and polar side-chains interactions

(2010) M.V. Vener et al.   JOURNAL OF MOLECULAR STRUCTURE

Density functional theory analysis and spectral studies on amyloid peptide Aβ(28–35) and its mutants A30G and A30I

(2010) Sureshbabu Nagarajan et al.   JOURNAL OF STRUCTURAL BIOLOGY

Structural conversion of neurotoxic amyloid-β1–42 oligomers to fibrils

(2010) Mahiuddin Ahmed et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B