Frontiers in Chemistry | Theoretical and Computational Chemistry

Original Research

Published on 25 Nov 2024

Computational modeling of cyclotides as antimicrobial agents against Neisseria gonorrhoeae PorB porin protein: integration of docking, immune, and molecular dynamics simulations

in Theoretical and Computational Chemistry

Muzamal Hussain
Nazia Kanwal
Alishba Jahangir
Nouman Ali
Nimra Hanif
Obaid Ullah

Frontiers in Chemistry

doi 10.3389/fchem.2024.1493165

1,802 views
3 citations

Original Research

Published on 06 Nov 2024

Molecular properties of a triazole–Ce(III) complex with antioxidant activity: structure, spectroscopy, and relationships with related derivatives. Influence of the ligands in the complex

in Theoretical and Computational Chemistry

M. Alcolea Palafox
Nataliya P. Belskaya
Lozan Todorov
Nadya Hristova-Avakumova
Irena P. Kostova

Frontiers in Chemistry

doi 10.3389/fchem.2024.1450106

1,451 views

Original Research

Published on 31 Oct 2024

Predicting the solubility of CO2 and N2 in ionic liquids based on COSMO-RS and machine learning

in Theoretical and Computational Chemistry

Hongling Qin
Ke Wang
Xifei Ma
Fangfang Li
Yanrong Liu
Xiaoyan Ji

Frontiers in Chemistry

doi 10.3389/fchem.2024.1480468

1,688 views
1 citation

Review

Published on 11 Oct 2024

Computational applications for the discovery of novel antiperovskites and chalcogenide perovskites: a review

in Theoretical and Computational Chemistry

Ming Sheng
Suqin Wang
Hui Zhu
Zhuang Liu
Guangtao Zhou

Frontiers in Chemistry

doi 10.3389/fchem.2024.1468434

1,533 views
3 citations

Mini Review

Published on 09 Oct 2024

How to simulate dissociative chemisorption of methane on metal surfaces

in Theoretical and Computational Chemistry

Nick Gerrits

Frontiers in Chemistry

doi 10.3389/fchem.2024.1481235

844 views

Original Research

Published on 25 Sep 2024

Modified reverse degree descriptors for combined topological and entropy characterizations of 2D metal organic frameworks: applications in graph energy prediction

in Theoretical and Computational Chemistry

A. R. Abul Kalaam
A. Berin Greeni
Micheal Arockiaraj

Frontiers in Chemistry

doi 10.3389/fchem.2024.1470231

1,008 views
6 citations

Original Research

Published on 05 Sep 2024

Enhancing the high-spin reactivity in C–H bond activation by Iron (IV)-Oxo species: insights from paclitaxel hydroxylation by CYP2C8

in Theoretical and Computational Chemistry

Dongxiao Yue
Hajime Hirao

Frontiers in Chemistry

doi 10.3389/fchem.2024.1471741

1,480 views
3 citations

Original Research

Published on 02 Sep 2024

Computational identification and analysis of CNP0269688 as a natural product inhibitor disrupting the interaction between the HIV matrix domain and tRNA

in Theoretical and Computational Chemistry

Chengjie Xu
Songtao Wu
Pengju Liu
Yao Huang
Yuchao Chen
Guoping Ding
Shengnan Jia

Frontiers in Chemistry

doi 10.3389/fchem.2024.1450339

863 views
1 citation

Original Research

Published on 08 Aug 2024

Utilizing topological indices in QSPR modeling to identify non-cancer medications with potential anti-cancer properties: a promising strategy for drug repurposing

in Theoretical and Computational Chemistry

Shamaila Yousaf
Komal Shahzadi

Frontiers in Chemistry

doi 10.3389/fchem.2024.1410882

1,425 views
3 citations

Original Research

Published on 01 Aug 2024

Pressure induced mechanical, elastic, and optoelectronic characteristics of Cd0.75Zn0.25Se alloy

in Theoretical and Computational Chemistry

Muhammad Aamir Iqbal
Saher Javeed
Sunila Bakhsh
Iván D. Arellano-Ramírez
Muhammad Khalid
Kareem Morsy
Ali A. Shati
Jeong Ryeol Choi

Frontiers in Chemistry

doi 10.3389/fchem.2024.1405315

1,284 views
1 citation

Original Research

Published on 30 Jul 2024

In silico studies on leishmanicide activity of limonoids and fatty acids from Carapa guianensis Aubl

in Theoretical and Computational Chemistry

Renilson Castro de Barros
Renato Araujo da Costa
Suelem Daniella Pinho Farias
Kelly Cristina Oliveira de Albuquerque
Andrey Moacir R. Marinho
Marliane Batista Campos
Patrícia Santana Barbosa Marinho
Maria Fani Dolabela

Frontiers in Chemistry

doi 10.3389/fchem.2024.1394126

1,891 views
1 citation

Original Research

Published on 30 Jul 2024

Theoretical study of the antioxidant mechanism and structure-activity relationships of 1,3,4-oxadiazol-2-ylthieno[2,3-d]pyrimidin-4-amine derivatives: a computational approach

in Theoretical and Computational Chemistry

Ahmed H. Bakheit
Tanveer A. Wani
Abdulrahman A. Al-Majed
Hamad M. Alkahtani
Manal M. Alanazi
Fahad Rubayyi Alqahtani
Seema Zargar

Frontiers in Chemistry

doi 10.3389/fchem.2024.1443718

2,764 views
2 citations

Original Research

Published on 25 Jul 2024

Trapping the substrate radical of heme synthase AhbD

in Theoretical and Computational Chemistry

Lorenz Heidinger
Isabelle Fix
Thorsten Friedrich
Gunhild Layer

Frontiers in Chemistry

doi 10.3389/fchem.2024.1430796

1,256 views

Original Research

Published on 25 Jul 2024

Synthesis and characterization of gold(I) thiolate derivatives and bimetallic complexes for HIV inhibition

in Theoretical and Computational Chemistry

Christian K. Adokoh
Akwasi Boadu
Isaac Asiamah
Clement Agoni

Frontiers in Chemistry

doi 10.3389/fchem.2024.1424019

1,373 views

Original Research

Published on 10 Jul 2024

Exploring the sedative properties of natural molecules from hop cones (Humulus lupulus) as promising natural anxiolytics through GABA receptors and the human serotonin transporter

in Theoretical and Computational Chemistry

Amany Belal
Mohammed S. Elballal
Ahmed A. Al-Karmalawy
Ahmed H. E. Hassan
Eun Joo Roh
Mohammed M. Ghoneim
Mohamed A. M. Ali
Ahmad J. Obaidullah
Jawaher M. Alotaibi
Salwa Shaaban

Frontiers in Chemistry

doi 10.3389/fchem.2024.1425485

2,137 views
3 citations

Original Research

Published on 09 Jul 2024

Elucidating structure–property relationships of guar gum biomolecules: insights from M-polynomial and QSPR modeling

in Theoretical and Computational Chemistry

Waheed Khalid
Shamaila Yousaf

Frontiers in Chemistry

doi 10.3389/fchem.2024.1410876

965 views
2 citations