Insight into vibrational circular dichroism of proteins by density functional modeling

Stereochemical effects on dynamics in two-component systems of gelators with perfluoroalkyl and alkyl chains as revealed by vibrational circular dichroism

(2018) Hisako Sato et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Revisiting an old concept: the coupled oscillator model for VCD. Part 1: the generalised coupled oscillator mechanism and its intrinsic connection to the strength of VCD signals

(2016) Valentin Paul Nicu   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Vibrational Circular Dichroism Spectra for Large Molecules through Molecules-in-Molecules Fragment-Based Approach

(2015) K. V. Jovan Jose et al.   Journal of Chemical Theory and Computation

Vibrational Properties of the Phosphate Group Investigated by Molecular Dynamics and Density Functional Theory

(2015) Valery Andrushchenko et al.   JOURNAL OF PHYSICAL CHEMISTRY B

First-Principles Predictions of Vibrational Raman Optical Activity of Globular Proteins

(2015) Jiří Kessler et al.   Journal of Physical Chemistry Letters

Temperature dependence of peptide carboxylic group IR spectra in the amide I′ region at neutral and acidic pH

(2015) Benjamin A. Anderson et al.   VIBRATIONAL SPECTROSCOPY

The transition from the native to the acid-state characterized by multi-spectroscopy approach: Study for the holo-form of bovine α-lactalbumin

(2014) Adriana Litwińczuk et al.   BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS

Solvated States of Poly-l-alanine α-Helix Explored by Raman Optical Activity

(2014) Shigeki Yamamoto et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Is Supramolecular Filament Chirality the Underlying Cause of Major Morphology Differences in Amyloid Fibrils?

(2014) Dmitry Kurouski et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Temperature dependence of amino acid side chain IR absorptions in the amide I' region

(2013) Benjamin A. Anderson et al.   BIOPOLYMERS

Structure and Vibrational Motion of Insulin from Raman Optical Activity Spectra

(2012) Shigeki Yamamoto et al.   ANALYTICAL CHEMISTRY

Transferability of Various Molecular Property Tensors in Vibrational Spectroscopy

(2012) Shigeki Yamamoto et al.   Journal of Chemical Theory and Computation

Modeling solvent effects on chiroptical properties

(2011) Benedetta Mennucci et al.   CHIRALITY

Analysis of the Cartesian Tensor Transfer Method for Calculating Vibrational Spectra of Polypeptides

(2011) Noah S. Bieler et al.   Journal of Chemical Theory and Computation

Determining the Absolute Configuration of Two Marine Compounds Using Vibrational Chiroptical Spectroscopy

(2011) Kathrin H. Hopmann et al.   JOURNAL OF ORGANIC CHEMISTRY

Explicit versus Implicit Solvent Modeling of Raman Optical Activity Spectra

(2011) Kathrin H. Hopmann et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Correction of Vibrational Broadening in Molecular Dynamics Clusters with the Normal Mode Optimization Method

(2011) Jana Hudecová et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Spectroscopic Detection of DNA Quadruplexes by Vibrational Circular Dichroism

(2011) Valery Andrushchenko et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Near-Infrared and Mid-Infrared Fourier Transform Vibrational Circular Dichroism of Proteins in Aqueous Solution

(2010) Shengli Ma et al.   APPLIED SPECTROSCOPY

Solvent Dependence of theN-Methylacetamide Structure and Force Field

(2009) Valery Andrushchenko et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Amide I Two-Dimensional Infrared Spectroscopy of Proteins

(2008) Ziad Ganim et al.   ACCOUNTS OF CHEMICAL RESEARCH

Classical and quantum mechanical/molecular mechanical molecular dynamics simulations of alanine dipeptide in water: Comparisons with IR and vibrational circular dichroism spectra

(2008) Kijeong Kwac et al.   JOURNAL OF CHEMICAL PHYSICS