Frontiers in Chemistry | Theoretical and Computational Chemistry

Original Research

Published on 10 Jul 2024

Exploring the sedative properties of natural molecules from hop cones (Humulus lupulus) as promising natural anxiolytics through GABA receptors and the human serotonin transporter

in Theoretical and Computational Chemistry

Amany Belal
Mohammed S. Elballal
Ahmed A. Al-Karmalawy
Ahmed H. E. Hassan
Eun Joo Roh
Mohammed M. Ghoneim
Mohamed A. M. Ali
Ahmad J. Obaidullah
Jawaher M. Alotaibi
Salwa Shaaban

Frontiers in Chemistry

doi 10.3389/fchem.2024.1425485

3,491 views
5 citations

Original Research

Published on 09 Jul 2024

Elucidating structure–property relationships of guar gum biomolecules: insights from M-polynomial and QSPR modeling

in Theoretical and Computational Chemistry

Waheed Khalid
Shamaila Yousaf

Frontiers in Chemistry

doi 10.3389/fchem.2024.1410876

1,948 views
2 citations

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

3,919 views
11 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

2,160 views
1 citation

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

4,349 views
3 citations

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

2,868 views
8 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

1,481 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

2,806 views
3 citations

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

1,406 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

6,291 views
3 citations

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

5,704 views
8 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

6,877 views
16 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

3,265 views
8 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

2,493 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

3,412 views
2 citations

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

5,217 views
5 citations

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

6,504 views
11 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

2,948 views
1 citation

Original Research

Published on 11 Jan 2024

Impact of the T296S mutation in P450 GcoA for aryl-O-demethylation: a QM/MM study

in Theoretical and Computational Chemistry

Sonia F. G. Santos
Rajesh Reddy Bommareddy
Gary W. Black
Warispreet Singh

Frontiers in Chemistry

doi 10.3389/fchem.2023.1327398

2,559 views
2 citations

Original Research

Published on 22 Dec 2023

Reaction pathways, proton transfer, and proton pumping in ba3 class cytochrome c oxidase: perspectives from DFT quantum chemistry and molecular dynamics

in Theoretical and Computational Chemistry

Louis Noodleman
Andreas W. Götz
Wen-Ge Han Du
Laura Hunsicker-Wang

Frontiers in Chemistry

doi 10.3389/fchem.2023.1186022

2,534 views
4 citations

Review

Published on 18 Dec 2023

Multi-and many-objective optimization: present and future in de novo drug design

in Theoretical and Computational Chemistry

Jaqueline S. Angelo
Isabella A. Guedes
Helio J. C. Barbosa
Laurent E. Dardenne

Frontiers in Chemistry

doi 10.3389/fchem.2023.1288626

7,788 views
17 citations

Original Research

Published on 15 Dec 2023

Investigations on the structural and optoelectronic characteristics of cadmium-substituted zinc selenide semiconductors

in Theoretical and Computational Chemistry

Muhammad Aamir Iqbal
Sunila Bakhsh
Mujtaba Ikram
Muhammad Sohail
Md. Rasidul Islam
Salim Manoharadas
Jeong Ryeol Choi

Frontiers in Chemistry

doi 10.3389/fchem.2023.1299013

3,784 views
4 citations

Original Research

Published on 29 Nov 2023

In silico studies on cytotoxicity and antitumoral activity of acetogenins from Annona muricata L

in Theoretical and Computational Chemistry

Houéfa Egidia Fallon Adido
Cristian Kallahan Silva Chagas
Gleison Gonçalves Ferreira
Mírian Letícia Carmo Bastos
Maria Fâni Dolabela

Frontiers in Chemistry

doi 10.3389/fchem.2023.1316779

6,101 views
7 citations

Original Research

Published on 28 Nov 2023

Exploring porphyrins induced carbon nanocone TM-PICNC (TM = Sc2+, Ti2+, V2+, Cr2+, Fe2+, Co2+, Ni2+, Cu2+, and Zn2+) as a highly sensitive sensor for CO2 gas detection in presence O2 and H2O molecules: a computational study

in Theoretical and Computational Chemistry

Guizhou Wu
Sattar Arshadi
Omid Pouralimardan
Vahideh Abbasi
Esmail Vessally

Frontiers in Chemistry

doi 10.3389/fchem.2023.1305362

2,782 views
4 citations

518 articles

articles

Exploring the sedative properties of natural molecules from hop cones (Humulus lupulus) as promising natural anxiolytics through GABA receptors and the human serotonin transporter

Elucidating structure–property relationships of guar gum biomolecules: insights from M-polynomial and QSPR modeling

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

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

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

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

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

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

Editorial: Computational aspects of biomolecular recognition and processes

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

Molecular dynamics of the human RhD and RhAG blood group proteins

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

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

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

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

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

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

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

Impact of the T296S mutation in P450 GcoA for aryl-O-demethylation: a QM/MM study

Reaction pathways, proton transfer, and proton pumping in ba3 class cytochrome c oxidase: perspectives from DFT quantum chemistry and molecular dynamics

Multi-and many-objective optimization: present and future in de novo drug design

Investigations on the structural and optoelectronic characteristics of cadmium-substituted zinc selenide semiconductors

In silico studies on cytotoxicity and antitumoral activity of acetogenins from Annona muricata L

Exploring porphyrins induced carbon nanocone TM-PICNC (TM = Sc2+, Ti2+, V2+, Cr2+, Fe2+, Co2+, Ni2+, Cu2+, and Zn2+) as a highly sensitive sensor for CO2 gas detection in presence O2 and H2O molecules: a computational study