Automated exploration of the low-energy chemical space with fast quantum chemical methods
We propose and discuss an efficient scheme for the in silico sampling for parts of the
molecular chemical space by semiempirical tight-binding methods combined with a meta …
molecular chemical space by semiempirical tight-binding methods combined with a meta …
A Joint Experimental and Theoretical Study on the Structural and Spectroscopic Properties of the Piv-Pro-d-Ser-NHMe Peptide
S Menant, V Tognetti, H Oulyadi… - The Journal of …, 2024 - ACS Publications
In this paper, we investigate the secondary structure of the Piv-Pro-d-Ser-NHMe peptide by
means of nuclear magnetic resonance (NMR) and electronic circular dichroism (ECD) …
means of nuclear magnetic resonance (NMR) and electronic circular dichroism (ECD) …
A digital twin to overcome long-time challenges in photovoltaics
The recent successes of emerging photovoltaics (PVs) are largely driven by innovations in
material science. However, closing the gap to commercialization still requires significant …
material science. However, closing the gap to commercialization still requires significant …
The CHARMM–TURBOMOLE interface for efficient and accurate QM/MM molecular dynamics, free energies, and excited state properties
The quantum mechanical (QM)/molecular mechanical (MM) interface between Chemistry at
HARvard Molecular Mechanics (CHARMM) and TURBOMOLE is described. CHARMM …
HARvard Molecular Mechanics (CHARMM) and TURBOMOLE is described. CHARMM …
Transition state force field for the asymmetric redox-relay Heck reaction
AR Rosales, SP Ross, P Helquist… - Journal of the …, 2020 - ACS Publications
A transition state force field (TSFF) was developed using the quantum-guided molecular
mechanics (Q2MM) method to describe the stereodetermining migratory insertion step of the …
mechanics (Q2MM) method to describe the stereodetermining migratory insertion step of the …
A machine-learning protocol for ultraviolet protein-backbone absorption spectroscopy under environmental fluctuations
Ultraviolet (UV) absorption spectra are commonly used for characterizing the global
structure of proteins. However, the theoretical interpretation of UV spectra is hindered by the …
structure of proteins. However, the theoretical interpretation of UV spectra is hindered by the …
Upon DFT-D3 dispersion correction and ECD spectral confirmation, only several conformers can stably coexist for three fungal cycloaspeptides (A, D, G)
Y Liu, CP Liu, CY Mang, KC Wu - … Acta Part A: Molecular and Biomolecular …, 2022 - Elsevier
Dispersion correction in theoretical determination of cyclopeptide conformations is
emphasized. Whether in gas approximation or in solvation simulation, the density functional …
emphasized. Whether in gas approximation or in solvation simulation, the density functional …
Low energy optical excitations as an indicator of structural changes initiated at the termini of amyloid proteins
There is a growing body of experimental work showing that protein aggregates associated
with amyloid fibrils feature intrinsic fluorescence. In order to understand the microscopic …
with amyloid fibrils feature intrinsic fluorescence. In order to understand the microscopic …
Solvent-Dependent Folding Behavior of a Helix-Forming Aryl-Triazole Foldamer
S Debnath, AH Flood… - The Journal of Physical …, 2024 - ACS Publications
Aromatic foldamers make up a novel class of bioinspired molecules that display helical
conformations and have functions that rely on control over their coil–helix folding …
conformations and have functions that rely on control over their coil–helix folding …
Prediction of ROA and ECD related to conformational changes of astaxanthin enantiomers
ECD, ROA, and VCD were used to characterize astaxanthin conformers that differ in their
arrangements of the β-ionone ring in respect to the chain. We obtained ECD spectra …
arrangements of the β-ionone ring in respect to the chain. We obtained ECD spectra …