Solvent Effect on the Structure and Properties of RGD Peptide (1FUV) at Body Temperature (310 K) Using Ab Initio Molecular Dynamics

Solvent Effect on the Structure and Properties of RGD Peptide (1FUV) at Body Temperature (310 K) Using Ab Initio Molecular Dynamics

The structure and properties of the arginine-glycine-aspartate (RGD) sequence of the 1FUV peptide at 0 K and body temperature (310 K) are systematically investigated in a dry and aqueous environment using more accurate ab initio molecular dynamics and density functional theory calculations. The fund...

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Bibliographic Details
Main Authors: Khagendra Baral, Puja Adhikari, Bahaa Jawad, Rudolf Podgornik, Wai-Yim Ching
Format: Article
Language:English
Published: MDPI AG 2021-10-01
Series:Polymers
Subjects:
RGD peptide (1FUV)
ab initio molecular dynamics
total bond order
partial charge
dielectric function
Online Access:https://www.mdpi.com/2073-4360/13/19/3434

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