Molecular dynamic simulations, GIAO‐NMR and TD‐DFT spectroscopy analyze for zwitterionic isoleucine ( ILE ) N , 1 ≤ N ≤ 6, in water solution-Reference-Cited by-同舟云学术

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Molecular dynamic simulations, GIAO‐NMR and TD‐DFT spectroscopy analyze for zwitterionic isoleucine ( ILE ) N , 1 ≤ N ≤ 6, in water solution

Published:2020-12-07 Issue:5 Volume:42 Page:344-357
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J Comput Chem

Author:

Mendanha Karinna¹,Prado Richard Costa¹,Oliveira Leonardo Bruno Assis²,Colherinhas Guilherme¹²^ORCID

Affiliation:

1. Instituto de Física Universidade Federal de Goiás Goiás Brazil

2. Departamento de Física, CEPAE Universidade Federal de Goiás Goiás Brazil

Funder

Conselho Nacional de Desenvolvimento Científico e Tecnológico

Fundação de Amparo à Pesquisa do Estado de Goiás

Universidade Federal de Goiás

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.26460

Reference59 articles.

1. Understanding the stability of polypeptide membranes in ionic liquids: a theoretical molecular dynamics study

2. Molecular Dynamics Study of Surfactant-Like Peptide Based Nanostructures

3. Elucidating NH2-I3V3A3G3K3-COOH and NH2-K3G3A3V3I3-COOH polypeptide membranes: A classical molecular dynamics study

4. Molecular Description of Surfactant-like Peptide Based Membranes

5. Restructuring of Lipid Membranes by an Arginine-Capped Peptide Bolaamphiphile

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1. Employing molecular dynamics simulations and DFT calculations to elucidate the energetic, structural, and spectroscopic attributes of (poly)valines in water solution;Chemical Physics Letters;2024-07

2. Employing Molecular Dynamics Simulations and Dftcalculations to Elucidate the Energetic, Structural, and Spectroscopic Attributes of (Poly)Valines in Water Solution;2024

3. On the influence of increasing the concentration of Au144(SRCOO1-)60 nanoparticles in water/Na1+ solution using molecular dynamics simulations;Journal of Molecular Liquids;2022-12

4. TD-DFT absorption spectrum of (poly)threonine in water: A study combining molecular dynamics and quantum mechanics calculations;Chemical Physics Letters;2021-09

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