Frontiers in Chemistry | Theoretical and Computational Chemistry

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

339 views

Review

Accepted on 18 Jun 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

273 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

522 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

500 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

975 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

783 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

847 views

Original Research

Accepted on 09 Jun 2025

Epigallocatechin-3-Gallate: A Multi-Target Bioactive Molecule Derived from Green Tea Against Oropouche Virus -A Computational Approach with The Host-Pathogen Network Modulation

in Theoretical and Computational Chemistry

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

Frontiers in Chemistry

doi 10.3389/fchem.2025.1590498

286 views

Original Research

Accepted on 04 Jun 2025

Computational Prediction for the Formation of Amides and Thioamides in the Gas Phase Interstellar Medium (ISM)

in Theoretical and Computational Chemistry

Akbar Ali Mohamad
S Thripati

Frontiers in Chemistry

doi 10.3389/fchem.2025.1615586

473 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

938 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

2,624 views

Original Research

Published on 22 May 2025

Inhibitory effect of Fisetin against the aggregation process of SOD1 E100K mutant: computer-based drug design as a potential therapeutic for ALS disease

in Theoretical and Computational Chemistry

Fatemeh Sadat Seyedi Asl
Nasrin Malverdi
Fatemeh Sadat Ataei Kachouei
Fatemeh Zarei
Shamim Ghiabi
Payam Baziyar
Mohsen Nabi-Afjadi

Frontiers in Chemistry

doi 10.3389/fchem.2025.1569777

1,363 views

Original Research

Published on 06 May 2025

Two-dimensional coronene fractals: modified reverse degree indices, comparative analysis of information entropy and predictive modeling of spectral properties

in Theoretical and Computational Chemistry

A. R. Abul Kalaam
A. Berin Greeni

Frontiers in Chemistry

doi 10.3389/fchem.2025.1588942

779 views

Original Research

Published on 02 May 2025

Mathematical modeling and estimation of physicochemical characteristics of pneumonia treatment drugs through a novel approach K-Banhatti topological descriptors

in Theoretical and Computational Chemistry

Abdul Rauf Khan
Ifra Naeem
Fairouz Tchier
Fikadu Tesgera Tolasa
Shahid Hussain

Frontiers in Chemistry

doi 10.3389/fchem.2025.1564809

991 views

Original Research

Published on 29 Apr 2025

Predictive modelling and ranking: Azadirachta indica compounds through indices and multi-criteria decision-making techniques

in Theoretical and Computational Chemistry

D. S. Anuradha
B. Jaganathan

Frontiers in Chemistry

doi 10.3389/fchem.2025.1580267

1,168 views

Original Research

Published on 04 Apr 2025

Virtual screening and molecular dynamics of anti-Alzheimer compounds from Cardiospermum halicacabum via GC-MS

in Theoretical and Computational Chemistry

Selvan Kaviyarasu
Nallamuthu Padmanaban
Sulekha Khute
Gokhan Zengin
Paranthaman Subash

Frontiers in Chemistry

doi 10.3389/fchem.2025.1586728

1,377 views