Frontiers in Chemistry | Theoretical and Computational Chemistry

Original Research

Published on 14 Aug 2026

Degree-based topological indices and their graph energies in the QSPR analysis and ranking of UV-filter compounds

in Theoretical and Computational Chemistry

Merin Manuel
Parthiban Angamuthu

Frontiers in Chemistry

doi 10.3389/fchem.2026.1908317

278 views

Original Research

Accepted on 13 Aug 2026

In Silico Investigation of BC59 Nanocage for Furan Adsorption and Single-Use Detection Potential

in Theoretical and Computational Chemistry

Bader Huwaimel
Saad Alqarni
Ali Alghubayshi
Talal Alotaibi
Hashem O. Alsaab
Rami M. Alzhrani
Amr S. Abouzied

Frontiers in Chemistry

179 views

Original Research

Published on 12 Aug 2026

MetaCYP: a unified framework for prediction of cytochrome P450 metabolic sites and reaction types via multimodal deep learning

in Theoretical and Computational Chemistry

Jiamin Chang
Xuhai Huang
Boxue Tian

Frontiers in Chemistry

doi 10.3389/fchem.2026.1869559

430 views

Original Research

Accepted on 11 Aug 2026

QSPR analysis using Stress sum based topological indices for predicting physicochemical properties of Hodgkin Lymphoma drugs

in Theoretical and Computational Chemistry

Sivaranjani A
Bharani Dharan K
Radha S

Frontiers in Chemistry

201 views

Original Research

Published on 11 Aug 2026

QSPR modelling of PPI drugs using hybrid topological indices

in Theoretical and Computational Chemistry

L. Monisha
R. Jayagopal

Frontiers in Chemistry

doi 10.3389/fchem.2026.1896796

509 views

Original Research

Published on 11 Aug 2026

Modeling and optimization of hydrogenation for crude oil by estimating hydrogen solubility in the solvent at different temperatures

in Theoretical and Computational Chemistry

Zhongtian Zhao

Frontiers in Chemistry

doi 10.3389/fchem.2026.1876389

429 views

Original Research

Accepted on 05 Aug 2026

Comparison of Degree and Modified Reverse Degree Descriptors Incorporating Entropy and Graph Energy Analysis for Graphene Allotropes

in Theoretical and Computational Chemistry

M. Regina Celine
A. Berin Greeni

Frontiers in Chemistry

124 views

Original Research

Accepted on 03 Aug 2026

Human  Defensin Type 2 Based Novel Antimicrobial Peptide Prediction using Both Molecular Dynamics Simulation and Artificial Intelligence Methods

in Theoretical and Computational Chemistry

ISHRAT JAHAN
Hailemicael Yimer
Michaela Brady
Jason J Guo
Bryce Richardson
Letu Qingge
Liqun Zhang

Frontiers in Chemistry

214 views

Original Research

Published on 03 Aug 2026

Utilization of machine learning models and grey wolf optimization method in estimation of pharmaceutical solubility in supercritical CO2

in Theoretical and Computational Chemistry

Nidal H. Abu-Hamdeh
Abdulmalik A. Aljinaidi
Ahmed B. Khoshaim

Frontiers in Chemistry

doi 10.3389/fchem.2026.1876302

685 views

Original Research

Accepted on 31 Jul 2026

ESM3-Driven Hybrid Design of a Hemoglobin Variant with Enhanced Functionality and Structural Stability using Protein Language Model

in Theoretical and Computational Chemistry

Sergey Shityakov
Alexander Novikov
Ekaterina V. Skorb
Thomas Dandekar

Frontiers in Chemistry

231 views

Original Research

Accepted on 30 Jul 2026

Multiscale mechanistic modeling for the rational design of novel dual-target candidates against acetylcholinesterase and NADPH oxidase: An advanced computational study

in Theoretical and Computational Chemistry

Mohamed El fadili
Mohamed El fadili
Somdutt Mujwar
Morad Aloui
Abdelouahid Samadi
Samir Chtita
Menana Elhalaoui

Frontiers in Chemistry

190 views

Original Research

Published on 30 Jul 2026

Study on pyrolysis gas generation characteristics of insulating oil under electro-thermal action based on ReaxFF simulation

in Theoretical and Computational Chemistry

Hua Mao
Jie Wang
Yalong Xia
Zeyao Ma
Fuxiang Li
Xinsheng Lan
Shaoqing Chen
Yan Wang
Xiaoliang Zeng
Qianqian Tian

Frontiers in Chemistry

doi 10.3389/fchem.2026.1866858

552 views

Original Research

Published on 29 Jul 2026

Entropy and topological indices of nanostar dendrimers: a graph-theoretic approach

in Theoretical and Computational Chemistry

Allah Nawaz
Syed Ahtsham Ul Haq Bokhary
Muhammad Imran

Frontiers in Chemistry

doi 10.3389/fchem.2026.1858907

606 views

Original Research

Accepted on 25 Jul 2026

Theoretical insights into rolicyclidine adsorption and sensing using modified C60 fullerene

in Theoretical and Computational Chemistry

Bader Huwaimel
Saad Alqarni
Ali Alghubayshi
Talal Alotaibi
Hashem O. Alsaab
Rami M. Alzhrani
Amr S. Abouzied

Frontiers in Chemistry

538 views

Review

Published on 23 Jul 2026

Molecular dynamics simulation in traditional Chinese medicine research: from molecular mechanisms to multiscale validation

in Theoretical and Computational Chemistry

Xinyi Zhou
Haitao Du
Haotian Yang
Yanan Hu
Cheng Wang
Mengru Zhang
Xiaoyan Ding
Ping Wang

Frontiers in Chemistry

doi 10.3389/fchem.2026.1879034

1,128 views

Original Research

Published on 08 Jul 2026

Eccentricity-based topological indices of QSPR modelling using anti-cancer drugs

in Theoretical and Computational Chemistry

R. Vimala
J. Ravi Sankar

Frontiers in Chemistry

doi 10.3389/fchem.2026.1860531

873 views

Original Research

Published on 07 Jul 2026

Unveiling the structural insights and inhibitory potential of coumarin-1,2,3-triazole hybrids against BACE1: a promising approach for Alzheimer’s disease therapy

in Theoretical and Computational Chemistry

Mervt Almostafa
Iqra Ali
Galal Yahya
Abdul Rauf Siddiqi

Frontiers in Chemistry

doi 10.3389/fchem.2026.1824875

1,300 views

Original Research

Published on 07 Jul 2026

Advanced analysis of formulation parameters governing encapsulation efficiency: drug delivery system

in Theoretical and Computational Chemistry

Abdulrahman Sumayli
Saad S. Alqahtani

Frontiers in Chemistry

doi 10.3389/fchem.2026.1794154

1,407 views

Original Research

Accepted on 06 Jul 2026

Exploring Antibody–Antigen Binding Affinity Using Degree-Based Topological Indices: A Graph-Theoretical Approach

in Theoretical and Computational Chemistry

FLEMIN SAJEEV
Roy Santiago

Frontiers in Chemistry

259 views

Original Research

Published on 06 Jul 2026

Independent set-based multivariate graph polynomials for fractal-type silicate triangle structures

in Theoretical and Computational Chemistry

K. S. Nithiya
D. Easwaramoorthy

Frontiers in Chemistry

doi 10.3389/fchem.2026.1864298

1,088 views

Review

Published on 01 Jul 2026

State-to-state approach in hypersonic thermochemical nonequilibrium flow simulations: a review

in Theoretical and Computational Chemistry

Xianying Chu
Wei Zhao
Hongjun Zhang
Jingying Wang
Song Fu
Shiyue Zhang
Chunhian Lee

Frontiers in Chemistry

doi 10.3389/fchem.2026.1869326

1,125 views

Original Research

Published on 26 Jun 2026

Computational QSAR and structure-based identification of plerixafor-derived PIM-1 kinase inhibitors in diffuse large B-Cell lymphoma

in Theoretical and Computational Chemistry

Amritha Thaikkad
B. Angitha
Radul R. Dev
Bristow Ben Joseph
Rajesh Raju
Abhithaj Jayanandan

Frontiers in Chemistry

doi 10.3389/fchem.2026.1798835

1,385 views

Mini Review

Published on 25 Jun 2026

AI-driven drug reposition for pathogens: a new paradigm in pandemic preparedness

in Theoretical and Computational Chemistry

Lixuan Ma
Jingshu Zhao
Junwen Luan
Leiliang Zhang

Frontiers in Chemistry

doi 10.3389/fchem.2026.1842082

1,379 views

Original Research

Published on 17 Jun 2026

Face reverse degree topological analysis of TP-COFs, existence of isentropic COFs and spectral characteristics

in Theoretical and Computational Chemistry

Thirsha Rajendran
Micheal Arockiaraj
Arul Jeya Shalini
Huda M. Alshanbari
Nawal Al-Hoshani

Frontiers in Chemistry

doi 10.3389/fchem.2026.1823507

2,019 views

564 articles

articles

Degree-based topological indices and their graph energies in the QSPR analysis and ranking of UV-filter compounds

In Silico Investigation of BC59 Nanocage for Furan Adsorption and Single-Use Detection Potential

MetaCYP: a unified framework for prediction of cytochrome P450 metabolic sites and reaction types via multimodal deep learning

QSPR analysis using Stress sum based topological indices for predicting physicochemical properties of Hodgkin Lymphoma drugs

QSPR modelling of PPI drugs using hybrid topological indices

Modeling and optimization of hydrogenation for crude oil by estimating hydrogen solubility in the solvent at different temperatures

Comparison of Degree and Modified Reverse Degree Descriptors Incorporating Entropy and Graph Energy Analysis for Graphene Allotropes

Human  Defensin Type 2 Based Novel Antimicrobial Peptide Prediction using Both Molecular Dynamics Simulation and Artificial Intelligence Methods

Utilization of machine learning models and grey wolf optimization method in estimation of pharmaceutical solubility in supercritical CO2

ESM3-Driven Hybrid Design of a Hemoglobin Variant with Enhanced Functionality and Structural Stability using Protein Language Model

Multiscale mechanistic modeling for the rational design of novel dual-target candidates against acetylcholinesterase and NADPH oxidase: An advanced computational study

Study on pyrolysis gas generation characteristics of insulating oil under electro-thermal action based on ReaxFF simulation

Entropy and topological indices of nanostar dendrimers: a graph-theoretic approach

Theoretical insights into rolicyclidine adsorption and sensing using modified C60 fullerene

Molecular dynamics simulation in traditional Chinese medicine research: from molecular mechanisms to multiscale validation

Eccentricity-based topological indices of QSPR modelling using anti-cancer drugs

Unveiling the structural insights and inhibitory potential of coumarin-1,2,3-triazole hybrids against BACE1: a promising approach for Alzheimer’s disease therapy

Advanced analysis of formulation parameters governing encapsulation efficiency: drug delivery system

Exploring Antibody–Antigen Binding Affinity Using Degree-Based Topological Indices: A Graph-Theoretical Approach

Independent set-based multivariate graph polynomials for fractal-type silicate triangle structures

State-to-state approach in hypersonic thermochemical nonequilibrium flow simulations: a review

Computational QSAR and structure-based identification of plerixafor-derived PIM-1 kinase inhibitors in diffuse large B-Cell lymphoma

AI-driven drug reposition for pathogens: a new paradigm in pandemic preparedness

Face reverse degree topological analysis of TP-COFs, existence of isentropic COFs and spectral characteristics