Publications related to A General Method for The Structure Determination of Amorphous Drugs By NMR

Related publications (17)

A Deep Learning Model for Chemical Shieldings in Molecular Organic Solids Including Anisotropy

Florian Mathieu Pascal Viscosi, Ruben Rodriguez Madrid, David Lyndon Emsley, Michele Ceriotti, Matthias Linus Kellner, Jacob Brian Holmes, Yuxuan Zhang

Nuclear Magnetic Resonance (NMR) chemical shifts are powerful probes of local atomic and electronic structure that can be used to resolve the structures of powdered or amorphous molecular solids. Chemical shift driven structure elucidation depends critical ...

AMER CHEMICAL SOC2025

Computational design of complex protein folds and soluble analogs of membrane proteins

Casper Alexander Goverde

Proteins are the molecular machines of life, driving essential biological processes such as enzymatic catalysis, cellular signaling, and immune responses. The ability to design entirely new proteins with desired structures and functions has immense implica ...

EPFL2025

Bridging Native and Intrinsic Structures of Microhydrated Biomolecules by Cold Ion Spectroscopy

Andrei Zviagin

Solving native structures of such large molecules, like biomolecules, is often challenging, particularly due to the potentially infinite number of non-covalent interactions with water. In this thesis, we report the use of cold ion gas-phase action spectros ...

EPFL2023

A Geometric Transformer for Structural Biology: Development and Applications of the Protein Structure Transformer

Lucien Fabrice Krapp

Proteins, the central building blocks of life, play pivotal roles in nearly every biological function. To do so, these macromolecular structures interact with their surrounding environment in complex ways, leading to diverse functional behaviors. The predi ...

EPFL2023

Solid-state NMR spectroscopy

David Lyndon Emsley

Solid-state nuclear magnetic resonance (NMR) spectroscopy is an atomic-level method to determine the chemical structure, 3D structure and dynamics of solids and semi-solids. This Primer summarizes the basic principles of NMR spectroscopy as applied to the ...

SPRINGERNATURE2021

Nuclear and Electron Spin Resonance Studies on Skyrmion‐Hosting Lacunar Spinels

Dirk Grundler

Magnetic resonance techniques at nuclei and electrons are applied to characterize the electronic structure and collective magnetic excitations throughout the magnetic phase diagrams of the lacunar spinels GaV4S8 and GaV4Se8 showing cycloidal, Néel-type sky ...

2021

Promising anti-cancer potency of 4,5,6,7-tetrahydrobenzo[d]thiazole-based Schiff-bases

Kurt Schenk, Farzaneh Fadaei Tirani

Four new Schiff-bases have been synthesized from the 1:2 M condensation of 4,5,6,7-tetrahydrobenzothiazole-2,6-diamine with 2-hydroxybenzaldehyde (SL3), 5-Bromo-2-hydroxybenzaldehyde (SL2), 2-hydroxy-3-methoxybenzaldehyde (SL3) and 2-hydroxy-1-naphthaldehy ...

ELSEVIER2020

Computational Tools for Structural Analysis of Proteins

Luciano Andres Abriata

This article deals with computational tools for the analysis of protein structures, and how they bring information about dynamic and functional aspects of proteins. A focus on online tools is intentional given their ease of use, but important tools availab ...

Elsevier2019

Advanced Computational Methods for NMR Crystallography

Albert Hofstetter

Knowledge of the atomic-level structure is key to understanding and predicting properties of materials. X-ray diffraction (XRD) is the methods of choice for structures containing well-defined long-range order. However, many materials contain various degree ...

EPFL2019

New Approaches to NMR Crystallography

Federico Maria Paruzzo

The first full protocol for nuclear magnetic resonance (NMR) crystallography (NMRX) using chemical shifts was developed a decade ago, and it combines experimental isotropic chemical shifts with crystal structure prediction (CSP) and with the calculation of ...

EPFL2019

Synthesis, structural determination, theoretical studies and catalytic activity of Mn(II) complex of N-isonicotinyl phosphoric triamide ligand

Farzaneh Fadaei Tirani, Kurt Schenk

synthesized and characterized by H-1, C-13, P-31 NMR and IR spectroscopies. The reaction of MnCl2 center dot 4H(2)O with L led to the formation of a new 3D system {MnL2Cl2}(n)center dot 34CH(3)OH (C-1). X-ray crystallographic data revealed that the ligand ...

Elsevier Science Sa2015

Elucidating the role of N-terminal phosphorylation in regulating the structure and the aggregation propensities of Huntingtin exon 1 using a semisynthetic strategy

Annalisa Ansaloni

EPFL2014

Activation of G-protein-coupled receptors correlates with the formation of a continuous internal water pathway

Horst Arthur Vogel, Shuguang Yuan

Recent crystal structures of G-protein-coupled receptors (GPCRs) have revealed ordered internal water molecules, raising questions about the functional role of those waters for receptor activation that could not be answered by the static structures. Here, ...

Nature Publishing Group2014

Dithiol amino acids can structurally shape and enhance the ligand-binding properties of polypeptides

Christian Heinis, Florence Pojer, Rudolf Hovius, Shiyu Chen, Ranganath Gopalakrishnan

The disulfide bonds that form between two cysteine residues are important in defining and rigidifying the structures of proteins and peptides. In polypeptides containing multiple cysteine residues, disulfide isomerization can lead to multiple products with ...

Nature Publishing Group2014

The allosteric communication pathways in KIX domain of CBP

Alessandro Barducci

Allosteric regulation plays an important role in a myriad of bio-macromolecular processes. Specifically, in a protein, the process of allostery refers to the transmission of a local perturbation, such as ligand binding, to a distant site. Decades after the ...

National Academy of Sciences2013

Phage Pierces the Host Cell Membrane with the Iron-Loaded Spike

Petr Leiman, Mikhail Shneyder, Christopher Browning

Bacteriophages with contractile tails and the bacterial type VI secretion system have been proposed to use a special protein to create an opening in the host cell membrane during infection. These proteins have a modular architecture but invariably contain ...

2012

Exchange Rate Constants of Invisible Protons in Proteins Determined by NMR Spectroscopy

Geoffrey Bodenhausen

Although labile protons that are exchanging rapidly with those of the solvent cannot be observed directly, their exchange rate constants can be determined by indirect detection of scalar-coupled neighboring nuclei. We have used heteronuclear NMR spectrosco ...

2008