Frontiers in Chemistry | Theoretical and Computational Chemistry

Original Research

Published on 15 Jul 2025

Investigation of the mechanism of Xiaoyin Jiedu Yin in the treatment of psoriasis based on bioinformatics, machine learning

in Theoretical and Computational Chemistry

Ru-Nan Fang
Yang Zhou
Yang Shen
Yuan Sun
Jian-Hong Li

Frontiers in Chemistry

doi 10.3389/fchem.2025.1623449

203 views

Original Research

Accepted on 08 Jul 2025

Multifractal Based Topological Characterization of Perovskite Crystal and Predictive Analysis on its Physical Properties

in Theoretical and Computational Chemistry

K. Yogalakshmi
Dr. D. Easwaramoorthy

Frontiers in Chemistry

doi 10.3389/fchem.2025.1639522

187 views

Review

Published on 08 Jul 2025

Recent advances in AI-based toxicity prediction for drug discovery

in Theoretical and Computational Chemistry

Hyundo Lee
Jisan Kim
Ji-Woon Kim
Yoonji Lee

Frontiers in Chemistry

doi 10.3389/fchem.2025.1632046

955 views

Original Research

Accepted on 07 Jul 2025

Decoding JFT: A Multifunctional Fluorescence Probe for Sulfite and Viscosity Insights

in Theoretical and Computational Chemistry

Bin Han
Yongjin Peng
Yuling Liu

Frontiers in Chemistry

doi 10.3389/fchem.2025.1642191

303 views

Original Research

Accepted on 07 Jul 2025

Theoretical laser cooling feasibility study of ZrH molecule at the fine structure level

in Theoretical and Computational Chemistry

Ghina Chamieh
Lokman Awad
Nayla El Kork
Mahmoud Korek

Frontiers in Chemistry

doi 10.3389/fchem.2025.1603873

158 views

Original Research

Published on 03 Jul 2025

Epigallocatechin-3-gallate: a multi-target bioactive molecule derived from green tea against Oropouche virus—a computational approach to host–pathogen network modulation

in Theoretical and Computational Chemistry

Abdullah Al Noman
Pranab Dev Sharma
Umme Fathima Tuz Zohora
Farhana Akter Shifa
Emad M. Abdallah
Bader Y. Alhatlani

Frontiers in Chemistry

doi 10.3389/fchem.2025.1590498

795 views

Original Research

Accepted on 30 Jun 2025

QSPR Graph Model to Explore Physicochemical Properties of Potential Antiviral Drugs of Dengue Disease through Novel Coloring-based Topological Indices

in Theoretical and Computational Chemistry

Yogalakshmi C
Balamurugan Bommahalli Jayaraman

Frontiers in Chemistry

doi 10.3389/fchem.2025.1599715

209 views

Original Research

Published on 30 Jun 2025

Computational prediction for the formation of amides and thioamides in the gas phase interstellar medium

in Theoretical and Computational Chemistry

Mohamad Akbar Ali
Sorakayala Thripati

Frontiers in Chemistry

doi 10.3389/fchem.2025.1615586

1,055 views

Original Research

Published on 25 Jun 2025

Effects of temperature, pressure, and hydration on the microstructural characteristics and mechanical properties of calcite

in Theoretical and Computational Chemistry

Xiaoyi Zhou
Qiuqi Chen
Xin Tang
Ruiyu He
Zhangping Yan
Junjie Xiong
Yuhang Zhou
Linyan Li

Frontiers in Chemistry

doi 10.3389/fchem.2025.1568585

764 views

Original Research

Published on 18 Jun 2025

Integrative computational approaches identify haptoglobin inhibitors to modulate erythrocyte sedimentation rate in trauma-linked inflammatory and haematological malignancies

in Theoretical and Computational Chemistry

Abdulaziz H. Al Khzem
Shaban Ahmad

Frontiers in Chemistry

doi 10.3389/fchem.2025.1611972

948 views

Original Research

Published on 17 Jun 2025

Stable H-bond networks are crucial for selective CLK1 inhibition: a computational perspective

in Theoretical and Computational Chemistry

Yuzhou Huang
Baichun Hu
Haihan Liu
Jian Wang
Na Duan

Frontiers in Chemistry

doi 10.3389/fchem.2025.1582515

898 views

Original Research

Published on 12 Jun 2025

In silico molecular studies of Phosphinogold(I) thiocarbohydrate complexes: insights into multi-target anticancer mechanisms

in Theoretical and Computational Chemistry

Alkhair Adam Khalil Mohamed
Isaac Asiamah
Ghazi Elamin
James Darkwa
Christian K. Adokoh

Frontiers in Chemistry

doi 10.3389/fchem.2025.1533026

1,339 views

Original Research

Published on 11 Jun 2025

Computational methodology and molecular dynamics analysis of andrographolide bioactivity against Cutibacterium acnes

in Theoretical and Computational Chemistry

Min Lin
Lihui He
Guodong Ye
Xiaotian Zhao

Frontiers in Chemistry

doi 10.3389/fchem.2025.1627758

1,075 views

Mini Review

Published on 10 Jun 2025

Atomistic simulation of olefin polymerization reaction by organometallic catalyst: significant role of microscopic structural dynamics of (pyridylamido) Hf(IV) complex in catalytic reactivity

in Theoretical and Computational Chemistry

Kentaro Matsumoto
Nana Misawa
Shuhei Kanesato
Masataka Nagaoka

Frontiers in Chemistry

doi 10.3389/fchem.2025.1618025

1,030 views

Original Research

Published on 03 Jun 2025

Hydrogen-centric machine learning approach for analyzing properties of tricyclic anti-depressant drugs

in Theoretical and Computational Chemistry

Simran Kour
J. Ravi Sankar

Frontiers in Chemistry

doi 10.3389/fchem.2025.1603948

1,092 views

Original Research

Published on 22 May 2025

Design of novel pyrazole and benzofuran-based derivatives as potent acetylcholinesterase inhibitors for Alzheimer’s disease management

in Theoretical and Computational Chemistry

Mohamed El Fadili
Amine Ez-Zoubi
Mourad Aloui
Somdutt Mujwar
Hatem A. Abuelizz
Menana Elhalaoui
Adnan Amin

Frontiers in Chemistry

doi 10.3389/fchem.2025.1614462

3,353 views