Protein and peptide secondary structure and conformational determination with vibrational circular dichroism
TA Keiderling - Current opinion in chemical biology, 2002 - Elsevier
Vibrational circular dichroism (VCD) provides alternative views of protein and peptide
conformation with advantages over electronic (UV) CD (ECD) or IR spectroscopy. VCD is …
conformation with advantages over electronic (UV) CD (ECD) or IR spectroscopy. VCD is …
Evidence for elevated psychiatric distress, poor sleep, and quality of life concerns during the COVID-19 pandemic among US young adults with suspected and …
We report distress levels and functional outcomes based on self-reported pre-existing
mental health conditions among US young adults (N= 898) during the COVID-19 pandemic …
mental health conditions among US young adults (N= 898) during the COVID-19 pandemic …
Theoretical approaches to the calculation of Raman optical activity spectra
K Ruud, AJ Thorvaldsen - Chirality: The Pharmacological …, 2009 - Wiley Online Library
In this article, we will give a brief account of the different approaches that have been
presented in the literature for calculating Raman optical activity (ROA) spectra by ab initio …
presented in the literature for calculating Raman optical activity (ROA) spectra by ab initio …
Ab Initio Calculation of Amide Carbonyl Stretch Vibrational Frequencies in Solution with Modified Basis Sets. 1. N-Methyl Acetamide
J Kubelka, TA Keiderling - The Journal of Physical Chemistry A, 2001 - ACS Publications
Density functional theory DFT (BPW91) level calculations with modified 6-31G (d) basis sets
are tested for a small amide, N-methyl acetamide (NMA), as an efficient way for calculating …
are tested for a small amide, N-methyl acetamide (NMA), as an efficient way for calculating …
Empirical modeling of the peptide amide I band IR intensity in water solution
P Bouř, TA Keiderling - The Journal of chemical physics, 2003 - pubs.aip.org
An empirical correction to amide group vacuum force fields is proposed in order to account
for the influence of the aqueous environment on the CvO stretching vibration amide I. The …
for the influence of the aqueous environment on the CvO stretching vibration amide I. The …
Role of hydration in determining the structure and vibrational spectra of L-alanine and N-acetyl L-alanine N′-methylamide in aqueous solution: a combined …
In this work we have utilized recent density functional theory Born-Oppenheimer molecular
dynamics simulations to determine the first principles locations of the water molecules in the …
dynamics simulations to determine the first principles locations of the water molecules in the …
Spectroscopic characterization, molecular docking, and in vitro antibacterial activity of 4-(methyl sulfonyl) benzaldehyde: A DFT approach
RM Cherian, V Vinod, SM John, V Suresh… - Journal of Molecular …, 2024 - Elsevier
Abstract FT-IR, FT-Raman and UV–Vis spectra of antibacterial interest compound 4-(methyl
sulfonyl) benzaldehyde (MSB) have been recorded and analyzed both theoretical as well as …
sulfonyl) benzaldehyde (MSB) have been recorded and analyzed both theoretical as well as …
Solvation of a chiral carboxylic acid: effects of hydrogen bonding on the IR and VCD spectra of α-methoxyphenylacetic acid
K Bünnemann, C Merten - Physical Chemistry Chemical Physics, 2017 - pubs.rsc.org
Strong hydrogen bonding to solvent molecules can significantly alter the IR and VCD
spectra of a chiral solute. This can be particularly troublesome for the determination of …
spectra of a chiral solute. This can be particularly troublesome for the determination of …
The FT-IR spectra of glycine and glycylglycine zwitterions isolated in alkali halide matrices
The infrared absorption spectra of glycine and the dipeptide glycylglycine have been
measured using a novel spray-sampling technique which leads to better resolved spectra …
measured using a novel spray-sampling technique which leads to better resolved spectra …
Density functional theory investigation into structure and reactivity of prenucleation silica species
CL Schaffer, KT Thomson - The Journal of Physical Chemistry C, 2008 - ACS Publications
We investigated the condensation and reverse hydrolysis reactions of several silica clusters
ranging in size up to the octamer cage. Using density functional theory (DFT) at the B3LYP/6 …
ranging in size up to the octamer cage. Using density functional theory (DFT) at the B3LYP/6 …