Frontiers in Chemistry | Theoretical and Computational Chemistry

Original Research

Accepted on 19 Feb 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

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

188 views

Original Research

Accepted on 12 Feb 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

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

323 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

376 views

Original Research

Accepted on 04 Feb 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

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

652 views

Original Research

Accepted on 31 Jan 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

199 views

Original Research

Accepted on 30 Jan 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

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

342 views

Original Research

Published on 16 Jan 2025

Therapeutic potential of Curcuma longa against monkeypox: antioxidant, anti-inflammatory, and computational insights

in Theoretical and Computational Chemistry

Farouk Boudou
Amal Belakredar
Ahcen Keziz
Linda Aissani
Huda Alsaeedi
David Cronu
Mikhael Bechelany
Ahmed Barhoum

Frontiers in Chemistry

doi 10.3389/fchem.2024.1509913

635 views

Original Research

Published on 14 Jan 2025

Mathematical model and stability of SWCNT- and MWCNT-based nanofluid flow with thermal and chemically reactive effects inside a porous vertical cone

in Theoretical and Computational Chemistry

Haihua Xu
Fuad A. Awwad
Emad A. A. Ismail
Waris Khan

Frontiers in Chemistry

doi 10.3389/fchem.2024.1463778

495 views

Original Research

Published on 20 Dec 2024

A comparative study of topological entropy characterization and graph energy prediction for Marta variants of covalent organic frameworks

in Theoretical and Computational Chemistry

Zahid Raza
Micheal Arockiaraj
Aravindan Maaran
Arul Jeya Shalini

Frontiers in Chemistry

doi 10.3389/fchem.2024.1511678

658 views

Original Research

Published on 19 Dec 2024

New reverse sum Revan indices for physicochemical and pharmacokinetic properties of anti-filovirus drugs

in Theoretical and Computational Chemistry

W. Tamilarasi
B. J. Balamurugan

Frontiers in Chemistry

doi 10.3389/fchem.2024.1486933

806 views

Original Research

Published on 16 Dec 2024

Homogenous catalysis of peroxynitrite conversion to nitrate by diaryl selenide: a theoretical investigation of the reaction mechanism

in Theoretical and Computational Chemistry

Yuan Xue
Carrie Salmon
Valentin Gogonea

Frontiers in Chemistry

doi 10.3389/fchem.2024.1486175

447 views

Original Research

Published on 11 Dec 2024

Electronic structure of metal oxide dications with ammonia ligands and their reactivity towards the selective conversion of methane to methanol

in Theoretical and Computational Chemistry

Emily E. Claveau
Evangelos Miliordos

Frontiers in Chemistry

doi 10.3389/fchem.2024.1508515

450 views

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Articles

Camellia sinensis Phytochemical Profiling, Drug-Likeness, and Antibacterial Activity Against Gram-Positive and Gram-Negative Bacteria: In Vitro and In Silico Insights

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

Cytochrome 'Nanowires' are Physically Limited to Sub-Picoamp Currents that Suffice for Cellular Respiration

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

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

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

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

NanoAbLLaMA: construction of nanobody libraries with protein large language models

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

Computational measures of irregularity molecular descriptors of octahedral and icosahedral networks

Therapeutic potential of Curcuma longa against monkeypox: antioxidant, anti-inflammatory, and computational insights

Mathematical model and stability of SWCNT- and MWCNT-based nanofluid flow with thermal and chemically reactive effects inside a porous vertical cone

A comparative study of topological entropy characterization and graph energy prediction for Marta variants of covalent organic frameworks

New reverse sum Revan indices for physicochemical and pharmacokinetic properties of anti-filovirus drugs

Homogenous catalysis of peroxynitrite conversion to nitrate by diaryl selenide: a theoretical investigation of the reaction mechanism

Electronic structure of metal oxide dications with ammonia ligands and their reactivity towards the selective conversion of methane to methanol