Frontiers in Chemistry | Theoretical and Computational Chemistry

Original Research

Accepted on 18 Apr 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

Abul Kalaam
A. Berin Greeni

Frontiers in Chemistry

doi 10.3389/fchem.2025.1588942

Original Research

Accepted on 08 Apr 2025

Predictive Modelling and Ranking: Azadirachta Indica Compounds through Indices and Multi-Criteria Decision-Making Techniques

in Theoretical and Computational Chemistry

Anuradha D S
Jaganathan Baladasan

Frontiers in Chemistry

doi 10.3389/fchem.2025.1580267

103 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

617 views

Original Research

Published on 19 Mar 2025

Development of the TSR-based computational method to investigate spike and monoclonal antibody interactions

in Theoretical and Computational Chemistry

Tarikul I. Milon
Titli Sarkar
Yixin Chen
Jordan M. Grider
Feng Chen
Jun-Yuan Ji
Seetharama D. Jois
Konstantin G. Kousoulas
Vijay Raghavan
Wu Xu

Frontiers in Chemistry

doi 10.3389/fchem.2025.1395374

649 views

Original Research

Published on 18 Mar 2025

Predictive modeling of molecular interaction energies using topological and spectral entropies of zeolite AWW

in Theoretical and Computational Chemistry

Pancras Peter
Joseph Clement
Micheal Arockiaraj
Kavin Jacob

Frontiers in Chemistry

doi 10.3389/fchem.2025.1543588

509 views

Original Research

Published on 12 Mar 2025

Cytochrome “nanowires” are physically limited to sub-picoamp currents that suffice for cellular respiration

in Theoretical and Computational Chemistry

Matthew J. Guberman-Pfeffer
Caleb L. Herron

Frontiers in Chemistry

doi 10.3389/fchem.2025.1549441

867 views

Original Research

Published on 11 Mar 2025

Camellia sinensis phytochemical profiling, drug-likeness, and antibacterial activity against gram-positive and gram-negative bacteria: in vitro and in silico insights

in Theoretical and Computational Chemistry

Farouk Boudou
Amal Belakredar
Ahcene Keziz
Huda Alsaeedi
David Cornu
Mikhael Bechelany
Ahmed Barhoum

Frontiers in Chemistry

doi 10.3389/fchem.2025.1555574

731 views

Original Research

Accepted on 10 Mar 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

148 views

Original Research

Published on 06 Mar 2025

Design and evaluation of novel triazole derivatives as potential anti-gout inhibitors: a comprehensive molecular modeling study

in Theoretical and Computational Chemistry

Mohammed Er-rajy
Mohamed El fadili
Sara Zarougui
Somdutt Mujwar
Mourad Aloui
Mohammed Zerrouk
Belkheir Hammouti
Larbi Rhazi
Rachid Sabbahi
Mohammed M. Alanazi

Frontiers in Chemistry

doi 10.3389/fchem.2025.1518777

1,094 views

Original Research

Accepted on 27 Feb 2025

Identifying DE19725241 as a Novel FTO Potential Inhibitor for Treating Pancreatic Cancer with an Active Learning Model and Molecular Dynamics Simulations based on Chemical Space Library Data

in Theoretical and Computational Chemistry

Yunyun Xu
Yucheng Zhou
Peng Jian

Frontiers in Chemistry

doi 10.3389/fchem.2025.1529278

129 views

Original Research

Published on 25 Feb 2025

NanoAbLLaMA: construction of nanobody libraries with protein large language models

in Theoretical and Computational Chemistry

Xin Wang
Haotian Chen
Bo Chen
Lixin Liang
Fengcheng Mei
Bingding Huang

Frontiers in Chemistry

doi 10.3389/fchem.2025.1545136

1,104 views

Original Research

Published on 18 Feb 2025

Expected values of topological descriptors for possible kink chains of type 2⊤2

in Theoretical and Computational Chemistry

Ruxian Chen
Asima Razzaque
Maham Khalil
Salma Kanwal
Saima Noor
Robina Nazir

Frontiers in Chemistry

doi 10.3389/fchem.2024.1517892

857 views

Review

Published on 11 Feb 2025

Exploring advanced nanostructures and functional materials for efficient hydrogen storage: a theoretical investigation on mechanisms, adsorption process, and future directions

in Theoretical and Computational Chemistry

Gourhari Jana
Pratim Kumar Chattaraj

Frontiers in Chemistry

doi 10.3389/fchem.2025.1525140

883 views

Original Research

Published on 05 Feb 2025

Exploring precision therapeutics: computational design of antisense oligonucleotides targeting AXL gene transcripts in multiple sclerosis treatment management

in Theoretical and Computational Chemistry

Bhargav Shreevatsa
Abhigna Nagaraj
Chandan Dharmashekar
Anisha Jain
Bhavana Harendra
Siddesh V. Siddalingegowda
Haneen A. Al-Mazroua
Sheikh F. Ahmad
Shashanka K. Prasad
Chandrashekar Srinivasa

Frontiers in Chemistry

doi 10.3389/fchem.2025.1548269

1,072 views

Original Research

Published on 04 Feb 2025

dyphAI dynamic pharmacophore modeling with AI: a tool for efficient screening of new acetylcholinesterase inhibitors

in Theoretical and Computational Chemistry

Yasser Hayek-Orduz
Dorian Armando Acevedo-Castro
Juan Sebastián Saldarriaga Escobar
Brandon Eli Ortiz-Domínguez
María Francisca Villegas-Torres
Paola A. Caicedo
Álvaro Barrera-Ocampo
Natalie Cortes
Edison H. Osorio
Andrés Fernando González Barrios

Frontiers in Chemistry

doi 10.3389/fchem.2025.1479763

1,591 views

Original Research

Published on 17 Jan 2025

Computational measures of irregularity molecular descriptors of octahedral and icosahedral networks

in Theoretical and Computational Chemistry

Xiujun Zhang
Hafiz Mutee ur Rehman
M. Mobeen Munir

Frontiers in Chemistry

doi 10.3389/fchem.2024.1485184

510 views