Frontiers in Chemistry | Theoretical and Computational Chemistry

Original Research

Published on 21 Jun 2024

Modeling and validation of drug release kinetics using hybrid method for prediction of drug efficiency and novel formulations

in Theoretical and Computational Chemistry

Saad M. Alshahrani
Hadil Faris Alotaibi
Mohammed Alqarni

Frontiers in Chemistry

doi 10.3389/fchem.2024.1395359

2,035 views
3 citations

Original Research

Published on 20 Jun 2024

Domination and power domination in a one-pentagonal carbon nanocone structure

in Theoretical and Computational Chemistry

Shoba Pandian
Mohana N.

Frontiers in Chemistry

doi 10.3389/fchem.2024.1423055

1,423 views

Original Research

Published on 30 May 2024

Unveiling the chemical kinetics of aminomethanol (NH2CH2OH): insights into O.H and O2 photo-oxidation reactions and formamide dominance

in Theoretical and Computational Chemistry

Naga Venkateswara Rao Nulakani
Mohamad Akbar Ali

Frontiers in Chemistry

doi 10.3389/fchem.2024.1407355

2,595 views
1 citation

Original Research

Published on 27 May 2024

Predictive modeling and regression analysis of diverse sulfonamide compounds employed in cancer therapy

in Theoretical and Computational Chemistry

Muhammad Danish
Tehreem Liaquat
Farwa Ashraf
Shahid Zaman

Frontiers in Chemistry

doi 10.3389/fchem.2024.1413850

1,616 views
3 citations

Original Research

Published on 26 Apr 2024

Analyzing the expected values of neighborhood degree-based topological indices in random cyclooctane chains

in Theoretical and Computational Chemistry

Liang Jing
Shamaila Yousaf
Saira Farhad
Fairouz Tchier
Adnan Aslam

Frontiers in Chemistry

doi 10.3389/fchem.2024.1388097

1,077 views
1 citation

Original Research

Published on 12 Apr 2024

Study of andrographolide bioactivity against Pseudomonas aeruginosa based on computational methodology and biochemical analysis

in Theoretical and Computational Chemistry

Lihui He
Lai Song
Xuanhao Li
Shibo Lin
Guodong Ye
Huanxiang Liu
Xiaotian Zhao

Frontiers in Chemistry

doi 10.3389/fchem.2024.1388545

1,907 views
1 citation

Editorial

Published on 05 Apr 2024

Editorial: Computational aspects of biomolecular recognition and processes

in Theoretical and Computational Chemistry

Ambrish Kumar Srivastava
Konda Reddy Karnati
Kshatresh Dutta Dubey

Frontiers in Chemistry

doi 10.3389/fchem.2024.1405585

948 views

Original Research

Published on 03 Apr 2024

Quantum-assisted fragment-based automated structure generator (QFASG) for small molecule design: an in vitro study

in Theoretical and Computational Chemistry

Sergei Evteev
Yan Ivanenkov
Ivan Semenov
Maxim Malkov
Olga Mazaleva
Artem Bodunov
Dmitry Bezrukov
Denis Sidorenko
Victor Terentiev
Alex Malyshev

Frontiers in Chemistry

doi 10.3389/fchem.2024.1382512

4,706 views
1 citation

Original Research

Published on 19 Mar 2024

Molecular dynamics of the human RhD and RhAG blood group proteins

in Theoretical and Computational Chemistry

Aline Floch
Tatiana Galochkina
France Pirenne
Christophe Tournamille
Alexandre G. de Brevern

Frontiers in Chemistry

doi 10.3389/fchem.2024.1360392

3,960 views
6 citations

Original Research

Published on 18 Mar 2024

Physicochemical properties, pharmacokinetic studies, DFT approach, and antioxidant activity of nitro and chloro indolinone derivatives

in Theoretical and Computational Chemistry

Abdul Saboor Pirzada
Haroon Khan
Waqas Alam
Hany W. Darwish
Ahmed A. Elhenawy
Aleksey Kuznetsov
Maria Daglia

Frontiers in Chemistry

doi 10.3389/fchem.2024.1360719

4,316 views
8 citations

Editorial

Published on 06 Mar 2024

Editorial: Theoretical study of two-dimensional materials for photocatalysis and photovoltaics

in Theoretical and Computational Chemistry

Kai Ren
Jefferson Zhe Liu
Maurizia Palummo
Minglei Sun

Frontiers in Chemistry

doi 10.3389/fchem.2024.1387236

2,559 views
3 citations

Editorial

Published on 05 Mar 2024

Editorial: Computational and experimental insights in proton and ion translocating bioenergetic systems

in Theoretical and Computational Chemistry

Vivek Sharma
Petra Hellwig
Manuela Pereira

Frontiers in Chemistry

doi 10.3389/fchem.2024.1384385

2,125 views

Original Research

Published on 21 Feb 2024

Binding mechanism of full-length Aβ40 peptide to a mixed lipid bilayer

in Theoretical and Computational Chemistry

Ke Wang
Wensheng Cai

Frontiers in Chemistry

doi 10.3389/fchem.2024.1367793

2,725 views
1 citation

Original Research

Published on 21 Feb 2024

Exploring the anticancer and antibacterial potential of naphthoquinone derivatives: a comprehensive computational investigation

in Theoretical and Computational Chemistry

Mehnaz Hossain Meem
Sumaiya Binte Yusuf
Sanaa S. Al Abbad
Shofiur Rahman
Mahmoud Al-Gawati
Hamad Albrithen
Abdullah N. Alodhayb
Kabir M. Uddin

Frontiers in Chemistry

doi 10.3389/fchem.2024.1351669

3,753 views
1 citation

Review

Published on 08 Feb 2024

Catalytic divergencies in the mechanism of L-arginine hydroxylating nonheme iron enzymes

in Theoretical and Computational Chemistry

Hafiz Saqib Ali
Sam P. de Visser

Frontiers in Chemistry

doi 10.3389/fchem.2024.1365494

4,463 views
4 citations

Original Research

Published on 12 Jan 2024

Tracing the pathways and mechanisms involved in medicinal uses of flaxseed with computational methods and bioinformatics tools

in Theoretical and Computational Chemistry

Sravani Joshi
Ruby Srivastava

Frontiers in Chemistry

doi 10.3389/fchem.2023.1276052

2,026 views